136297
  -OEChem-05302104212D

 51 54  0     1  0  0  0  0  0999 V2000
    9.1857    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.8575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -0.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -1.6981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0188   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195    0.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745    0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -1.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 50  1  0  0  0  0
 21  2  1  1  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  6  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAEgAAIEAOAwPAPgAAAAAAAAACAAAQAACAAAIAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BTTWKVFKBPAFDK-LOVVWNRFSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
290.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C[C@H](CC[C@]34C)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
10  1  5
21  2  5
3  22  6
4  23  5
5  17  5
6  24  6
7  18  5

$$$$
