24825780
  -OEChem-04292400282D

 91 94  0     1  0  0  0  0  0999 V2000
    7.0628    1.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.8797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.8865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.3797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.9281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.0749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056   -2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    1.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    2.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    4.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195   -0.4649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4025   -3.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3085   -4.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5259    1.4303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.4458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    3.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    4.2954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.7742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3636    2.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6425    4.1532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2458    4.9351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639    4.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 71  1  0  0  0  0
 23  2  1  1  0  0  0
  2 77  1  0  0  0  0
 24  3  1  1  0  0  0
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  9 14  1  0  0  0  0
  9 37  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 38  1  6  0  0  0
 11 16  1  0  0  0  0
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 12 41  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
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 15 18  1  0  0  0  0
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 15 46  1  0  0  0  0
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 16 48  1  0  0  0  0
 17 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 49  1  0  0  0  0
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 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
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 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 25  1  0  0  0  0
 23 62  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 30  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 32  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24825780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
793

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAHA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>)-17-[(2<I>S</I>)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-3,12-diol

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-6-methoxy-6-methyl-2-oxidanyl-heptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H56O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h20-25,32-34H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKANVHXFBJQXLP-FOIYVWNTSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
492.41786026

> <PUBCHEM_MOLECULAR_FORMULA>
C31H56O4

> <PUBCHEM_MOLECULAR_WEIGHT>
492.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C(C)(CCCC(C)(C)OC)O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CCCC(C)(C)OC)O)C)O)C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
69.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.41786026

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
14  1  5
10  38  6
13  43  6
23  2  5
24  3  5
5  20  5
6  21  6
7  36  6
8  22  5
9  37  5

$$$$
