102190079
  -OEChem-04292400282D

 88 91  0     1  0  0  0  0  0999 V2000
    7.0628    1.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.7974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.8390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.2094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.8462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352    1.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    3.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.8656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188    0.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.1461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6240   -2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9700   -0.7513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306   -2.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041   -3.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805   -2.1581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884   -2.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830   -2.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6745   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2075   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3848   -4.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1587   -4.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -3.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    1.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    2.0026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    1.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    2.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.6916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    3.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    4.3845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    4.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    2.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    2.4275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352    4.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 70  1  0  0  0  0
 23  2  1  1  0  0  0
  2 76  1  0  0  0  0
 24  3  1  1  0  0  0
  3 77  1  0  0  0  0
  4 32  1  0  0  0  0
  4 88  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  6  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 22  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  1  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 37  1  6  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 13 42  1  6  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  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 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 25  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 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
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102190079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
778

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAHA4PQPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dihydroxy-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)-2,6-dihydroxy-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>)-2,6-dihydroxy-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)-2,6-dihydroxy-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)-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2,6-bis(oxidanyl)heptan-2-yl]-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)-1,5-dihydroxy-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/C30H54O4/c1-25(2,33)13-9-14-30(8,34)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-34H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKYVIIIEJKSVBR-XNWPAUOFSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
478.40221020

> <PUBCHEM_MOLECULAR_FORMULA>
C30H54O4

> <PUBCHEM_MOLECULAR_WEIGHT>
478.7

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

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.40221020

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  37  6
13  42  6
23  2  5
24  3  5
5  20  5
6  21  6
7  35  6
8  22  5
9  36  5

$$$$
