44566818
  -OEChem-04282423542D

 76 81  0     1  0  0  0  0  0999 V2000
    5.5954   -2.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300   -1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0589   -1.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1833    3.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0027    2.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -0.6748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5288   -1.1748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3948   -0.6748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9258   -1.3418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3948    0.3252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2888    0.8599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3309   -2.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3196   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1949    0.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2888   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396   -2.4155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1949   -0.6956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7968   -0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    0.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1949    2.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2723   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1386    1.9663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6359   -3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   -2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0000   -3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158   -1.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883   -1.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5777   -0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1342   -0.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -3.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -2.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9361   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    0.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    0.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303    1.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448   -1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9293   -0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842   -1.6792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6824   -1.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068    0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2598    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412    2.5233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3477    0.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    0.9874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7248    1.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.6590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1131    0.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    2.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -0.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126   -1.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1351    2.5863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864   -4.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -3.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -4.2487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -4.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566   -1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -2.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -2.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7166    3.8176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5409    2.1617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -3.0719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -3.8908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -4.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
 19  1  1  1  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
 20  3  1  6  0  0  0
  3 68  1  0  0  0  0
 25  4  1  1  0  0  0
  4 72  1  0  0  0  0
 27  5  1  6  0  0  0
  5 73  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  1  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 35  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  1  0  0  0
 11 17  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 37  1  1  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  1  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  1  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 28  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 27  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 31  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  1  0  0  0
 31 71  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44566818

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
758

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAA0YMEAAAASAGDAAAAAGgAACAAADxSggAICCAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAEAAAFAAHA4PwPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-tetrahydropyran]-15,16,19-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-oxane]-15,16,19-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,4<I>S</I>,5&apos;<I>R</I>,6<I>R</I>,7<I>S</I>,8<I>R</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>,15<I>R</I>,16<I>R</I>,18<I>S</I>,19<I>R</I>)-5&apos;,7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosane-6,2&apos;-oxane]-15,16,19-triol

> <PUBCHEM_IUPAC_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-15,16,19-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYRLHXNMINIDCB-LEGLVIAUSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
448.31887450

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O5

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)O)O)C)O)C)C)OC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)O)C)C)OC1

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.31887450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
19  1  5
10  36  5
11  24  6
12  37  5
16  26  5
17  45  5
20  3  6
31  32  5
25  4  5
27  5  6
6  21  6
7  33  5
8  34  6
9  35  5

$$$$
