6857686
  -OEChem-04262423072D

 51 54  0     1  0  0  0  0  0999 V2000
    9.1493    1.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.4501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    2.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7023    2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0037    1.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    2.1325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511    2.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840    1.5161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    1.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8371    2.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    2.3599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    1.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    2.1326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1180    3.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423    2.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.0892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  1  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  1  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  2  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  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
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAgQIAAAAAAAECAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAAAAAAgAAAICAEAAEgIABIAAQAAQAAEwAAIgQOIyPCPgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,13S,14S,17S)-13,17-diethyl-17-oxidanyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OXHNQTSIKGHVBH-ANULTFPQSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
312.208930132

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O2

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.208930132

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5  1  5
3  9  5
4  24  6
6  25  5

$$$$