57050
  -OEChem-05112423232D

 48 51  0     1  0  0  0  0  0999 V2000
    8.6500    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.9215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.7967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4634    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554    1.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236    0.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  6  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  1  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  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
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10-11,15-17H,4-9H2,1-3H3/t15-,16-,17-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PEPMWUSGRKINHX-TXTPUJOMSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
298.193280068

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O2

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.193280068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3  23  5
4  24  6
5  25  6
6  16  5
7  18  5

$$$$