228864
  -OEChem-05142410362D

 50 53  0     1  0  0  0  0  0999 V2000
    7.9821    2.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    2.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563    1.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2351    2.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5006    2.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 21  2  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 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  6  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  1  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
228864

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAAAAAADwSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-12(21)18-7-8-19-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h11,15-19H,3-10H2,1-2H3/t15-,16+,17+,18+,19-,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVUUMOOKVFONOM-GPBSYSOESA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
300.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C

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

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.208930132

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  33  5
3  14  5
4  23  6
5  24  5
6  25  6
7  18  5

$$$$