440985
  -OEChem-05302104232D

 76 79  0     1  0  0  0  0  0999 V2000
    7.9506   -3.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    4.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.6010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.6010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.2962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.1078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1857    0.6543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.9678    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.7425    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0962    3.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8004   -2.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    0.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9793    1.8127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0564    0.9845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8611    1.8984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4739    1.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0672    1.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3564    3.0866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5577    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821    4.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6347    3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6599    4.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 64  1  0  0  0  0
 24  2  1  1  0  0  0
  2 67  1  0  0  0  0
  3 29  1  0  0  0  0
  3 76  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
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  6  7  1  0  0  0  0
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  7 10  1  0  0  0  0
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  7 33  1  6  0  0  0
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  8 15  1  0  0  0  0
  8 34  1  6  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  1  6  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 24  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 24  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 26  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
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 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEwAAIEAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,7<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-17-[(2<I>R</I>)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-7-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(1R)-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RXMHNAKZMGJANZ-DTTSCKGMSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
418.34469533

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
418.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.34469533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  1  6
10  20  5
15  25  6
24  2  5
28  30  3
4  16  5
5  31  6
6  32  5
7  33  6
8  34  6

$$$$
