65544
  -OEChem-10112120572D

 48 51  0     1  0  0  0  0  0999 V2000
    5.6489   -2.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.5610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510    0.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.5083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.3583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -0.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -1.8193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.6741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871   -2.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  1 48  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  1  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65544

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
577

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEQOIyPCPgAAAAAAAAADAAAYAACAAAAAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WVAMBAWFDOYFOD-DQXCSHPPSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
302.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2=O)CC(C4=CC(=O)CCC34C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@H](C4=CC(=O)CC[C@]34C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  5
4  23  5
5  24  6
6  25  6
7  18  5
8  19  5

$$$$
