443947
  -OEChem-04262411332D

 52 55  0     1  0  0  0  0  0999 V2000
    8.6500    2.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.8575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.6425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.6493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5431   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    1.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    0.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5055    0.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8152    0.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2566    2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8860   -0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7329   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 46  1  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  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  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 11  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 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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  1  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  1  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443947

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAEBIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R,9S,10R,13S,14S,16S,17S)-16-ethyl-17-hydroxy-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,16S,17S)-16-ethyl-17-hydroxy-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>,16<I>S</I>,17<I>S</I>)-16-ethyl-17-hydroxy-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,16S,17S)-16-ethyl-17-hydroxy-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,16S,17S)-16-ethyl-13-methyl-17-oxidanyl-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,16S,17S)-16-ethyl-17-hydroxy-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/C20H30O2/c1-3-12-11-18-17-6-4-13-10-14(21)5-7-15(13)16(17)8-9-20(18,2)19(12)22/h10,12,15-19,22H,3-9,11H2,1-2H3/t12-,15-,16+,17+,18-,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FCKLFGKATYPJPG-SSTBVEFVSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
302.224580195

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O2

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C1O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]2([C@H]1O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.224580195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
7  1  5
10  17  5
12  34  5
3  23  6
4  14  5
5  24  5
6  25  6

$$$$