6300
 OpenBabel05082101102D

 50 53  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    0.9209    0.0000 C   0  0  1  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
    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  2  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
    6.5271    1.4209    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
    5.6610    0.9209    0.0000 C   0  0  0  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
    4.7510   -0.5859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.6206    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
    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
    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
    3.8242   -0.0218    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
    2.8763   -0.5498    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
    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
    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
    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
    6.7612   -2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5051    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
    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
    8.6219    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
    3.8361    0.5980    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
    3.8100   -2.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 48  1  0  0  0  0
  2 22  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 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7  1  1  1  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  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  1  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  2  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 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6300

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
589

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAAAAAAgAAAICAAAAEgAAAIAAQAAQAAEgAAIAYOAwPAPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-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-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-one

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XWALNWXLMVGSFR-HLXURNFRSA-N

>  <PUBCHEM_XLOGP3>
3.6

>  <PUBCHEM_EXACT_MASS>
300.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
300.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2(C)O)CCC4=CC(=O)C=CC34C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.20893

>  <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>
7  1  5
12  18  5
3  14  5
4  23  6
5  24  5
6  25  6

$$$$
