14241109
  -OEChem-04282423442D

106112  0     1  0  0  0  0  0999 V2000
    6.8671   -2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936    0.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -2.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    3.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    5.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -0.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7333    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -1.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0910    0.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8831    1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    1.0609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9851    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.3707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1079   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    0.5278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5331   -1.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0988   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.3188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1170   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9736    1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7156    3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    3.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4437    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -3.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3918    5.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956    4.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    1.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7372   -0.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725   -1.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4923    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    1.6343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0207    0.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224    0.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3860    2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    2.0577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    1.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633   -0.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1440   -0.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    1.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295   -2.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187   -0.9759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    2.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0705    2.6808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553    2.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -3.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -3.4345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6575   -2.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -2.5662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -3.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6504   -3.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    2.7074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    2.2215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    3.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    4.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    4.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    4.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    5.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947    5.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    5.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078    4.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    3.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    6.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -2.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -2.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  1  1  1  0  0  0
 36  1  1  1  0  0  0
 27  2  1  6  0  0  0
  2 81  1  0  0  0  0
 28  3  1  6  0  0  0
  3 82  1  0  0  0  0
  4 31  1  0  0  0  0
  4 38  1  0  0  0  0
  5 36  1  0  0  0  0
  5 42  1  0  0  0  0
 39  6  1  6  0  0  0
  6100  1  0  0  0  0
  7 40  1  0  0  0  0
  7101  1  0  0  0  0
 41  8  1  1  0  0  0
  8104  1  0  0  0  0
 43  9  1  6  0  0  0
  9105  1  0  0  0  0
 10 46  1  0  0  0  0
 10106  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  6  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 49  1  6  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 50  1  1  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 16 29  1  1  0  0  0
 17 22  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 30  1  6  0  0  0
 19 26  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 28  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 27  1  0  0  0  0
 24 31  1  0  0  0  0
 24 60  1  1  0  0  0
 25 27  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 28  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 37  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 39  1  0  0  0  0
 36 86  1  0  0  0  0
 37 38  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 40  1  0  0  0  0
 38 89  1  1  0  0  0
 39 41  1  0  0  0  0
 39 90  1  0  0  0  0
 40 44  1  0  0  0  0
 40 45  1  0  0  0  0
 41 43  1  0  0  0  0
 41 91  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  1  0  0  0
 42 92  1  0  0  0  0
 43 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14241109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAGAAAAaIAAAA0YMEABgAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyl-2-oxolanyl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[[(1<I>S</I>,3<I>R</I>,6<I>S</I>,8<I>R</I>,9<I>S</I>,11<I>S</I>,12<I>S</I>,14<I>S</I>,15<I>R</I>,16<I>R</I>)-6,14-dihydroxy-15-[(2<I>R</I>,5<I>S</I>)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.0<SUP>1,3</SUP>.0<SUP>3,8</SUP>.0<SUP>12,16</SUP>]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]-6,14-bis(oxidanyl)-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6,14-dihydroxy-15-[(2R,5S)-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H60O10/c1-30(2)22(39)8-11-36-17-35(36)13-12-32(5)27(34(7)10-9-23(46-34)31(3,4)43)18(38)15-33(32,6)21(35)14-19(28(30)36)44-29-26(42)25(41)24(40)20(16-37)45-29/h18-29,37-43H,8-17H2,1-7H3/t18-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28-,29+,32+,33-,34+,35-,36+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MHQQPTNPTWQCBN-XQZOPXIASA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
652.41864811

> <PUBCHEM_MOLECULAR_FORMULA>
C36H60O10

> <PUBCHEM_MOLECULAR_WEIGHT>
652.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.41864811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
36  1  5
11  13  6
12  13  6
14  49  6
15  50  5
16  29  5
18  30  6
27  2  6
24  60  5
28  3  6
31  35  5
38  89  5
42  46  5
39  6  6
41  8  5
43  9  6

$$$$
