28204
 OpenBabel05082101102D

 55 58  0  0  1  0  0  0  0  0999 V2000
    9.1493    1.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.0791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -0.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.0791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    1.2257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9229    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149   -2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.9243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.9984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.6930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -2.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.6243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.9209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6219    2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414    2.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.4093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1111   -2.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9554   -2.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    1.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  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 11  1  0  0  0  0
  3 24  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  6  0  0  0
  7  1  1  1  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  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 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  6  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  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 21  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28204

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
578

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,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-hydroxy-7,10,13,17-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-one

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IVFYLRMMHVYGJH-PVPPCFLZSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
316.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
316.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)(C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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
12  20  5
3  24  6
4  16  5
5  25  5
6  26  6
8  19  5

$$$$
