121935
  -OEChem-05302104202D

 75 78  0     1  0  0  0  0  0999 V2000
   10.1362    0.2340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -2.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2868   -2.2174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0747    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0188   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -2.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9195   -0.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832   -4.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    2.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8826    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    1.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0887    1.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650    3.2716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1717    2.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3707    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640    3.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4854    4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9704    1.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8459    1.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8934    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 63  1  0  0  0  0
 23  2  1  1  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  6  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  6  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  1  0  0  0
 11 38  1  0  0  0  0
 11 39  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 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  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
M  END
> <PUBCHEM_COMPOUND_CID>
121935

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-[(2<I>S</I>)-2-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]phenanthren-3-ol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MCKLJFJEQRYRQT-APGJSSKUSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
402.349780706

> <PUBCHEM_MOLECULAR_FORMULA>
C27H46O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.349780706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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  19  5
23  2  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
