138402864
  -OEChem-04282423572D

 94100  0     1  0  0  0  0  0999 V2000
    5.5661   -0.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063    1.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899    1.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811    2.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886    2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -0.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723   -2.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621    0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1016   -0.1490    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1550    0.2462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1550   -0.6213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4766    0.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1569    0.1402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6308   -0.9692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6308    0.5941    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2544   -0.1876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4766   -1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9063   -1.0551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9063    0.6800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5544    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    1.9922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1858    1.3389    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6095    0.0824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1016   -0.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6576   -0.6213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6095    1.5669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6576    0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9056    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3326   -1.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6834   -2.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8226    0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2233    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    3.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3738   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723   -3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514    1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    3.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460    2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2185   -1.4690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582    1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689    0.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -1.6338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    0.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770   -1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    0.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    2.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1627    1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550    1.9143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    0.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210   -0.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1546   -1.5186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274   -1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    2.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8697    0.8288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    0.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6942   -2.6377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957   -1.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4559    0.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2479    0.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2519    3.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837   -1.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -1.9232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   -2.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1795   -2.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -3.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874   -3.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0699    0.6153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3911   -0.2006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5752   -0.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623    2.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3093    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    1.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2550    3.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    3.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -2.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -1.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -3.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723   -4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1523   -3.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    3.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2358    4.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468    2.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    3.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 32  1  0  0  0  0
 19  2  1  1  0  0  0
  2 33  1  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 24  1  0  0  0  0
  4 36  1  0  0  0  0
 23  5  1  6  0  0  0
  5 67  1  0  0  0  0
 25  6  1  1  0  0  0
  6 68  1  0  0  0  0
 28  7  1  6  0  0  0
  7 37  1  0  0  0  0
 27  8  1  1  0  0  0
  8 69  1  0  0  0  0
  9 30  1  0  0  0  0
  9 39  1  0  0  0  0
 10 36  2  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
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 14 22  1  0  0  0  0
 14 47  1  6  0  0  0
 15 16  1  0  0  0  0
 15 48  1  6  0  0  0
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 16 19  1  0  0  0  0
 16 49  1  1  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 50  1  0  0  0  0
 18 25  1  0  0  0  0
 19 51  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 30  1  6  0  0  0
 21 29  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 55  1  0  0  0  0
 25 28  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 34  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 38  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 40  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 90  1  0  0  0  0
 42 44  2  0  0  0  0
 42 91  1  0  0  0  0
 43 45  2  0  0  0  0
 43 92  1  0  0  0  0
 44 45  1  0  0  0  0
 44 93  1  0  0  0  0
 45 94  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138402864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAYMAAAA8YMGCB4gWAGABAAAAHgAACAAAD3zhmAYyCIMABgCIAiDSCAACAAAkAAAIiAEICMgJNjKAtRiGcQAnwAGLqYf4+P+PgAAAAAAAAADSAAaUADSAAaEADSAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,5R,6S,7S,8R,9R,10S,13R,14R,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
benzoic acid [(2R,5R,6S,7S,8R,9R,10S,13R,14R,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,5<I>R</I>,6<I>S</I>,7<I>S</I>,8<I>R</I>,9<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>,18<I>R</I>)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1<SUP>2,5</SUP>.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>13,17</SUP>]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_NAME>
[(2R,5R,6S,7S,8R,9R,10S,13R,14R,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,5R,6S,7S,8R,9R,10S,13R,14R,17S,18R)-8-ethoxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-5,7,14-tris(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzoic acid [(2R,5R,6S,7S,8R,9R,10S,13R,14R,17S,18R)-8-ethoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)20(36)14-21(41-4)33-19-15-32(39)28(45-30(38)18-12-10-9-11-13-18)22(19)34(44-8-2,27(37)29(32)43-6)23(26(33)35)24(42-5)25(31)33/h9-13,19-29,36-37,39H,7-8,14-17H2,1-6H3/t19-,20-,21?,22?,23+,24+,25-,26+,27+,28?,29+,31+,32-,33?,34-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YFNWMBCDYXJELF-HPWVRHJRSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
631.33564676

> <PUBCHEM_MOLECULAR_FORMULA>
C34H49NO10

> <PUBCHEM_MOLECULAR_WEIGHT>
631.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C[C@@]2([C@@H](CC(C34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)O)COC

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
631.33564676

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
18  1  6
12  21  3
13  46  6
14  47  6
15  48  6
16  49  5
17  24  3
19  2  5
20  30  6
21  3  3
24  4  3
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8
23  5  6
25  6  5
28  7  6
27  8  5

$$$$
