10476437
  -OEChem-05062407582D

 60 63  0     1  0  0  0  0  0999 V2000
    5.0182   -0.1371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    1.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    2.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.4016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.4100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.0968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340    0.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9204   -0.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.7886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.6213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182   -0.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2839   -0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4226    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9152    3.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    3.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
 11  2  1  6  0  0  0
  2 28  1  0  0  0  0
 14  3  1  1  0  0  0
  3 53  1  0  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  1  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 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
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10476437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAEgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11-hydroxy-3-keto-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKQQZJHNUVDHKP-FQJIPJFPSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
406.21555225

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CC(C3(C2CCC4=CC(=O)CCC43C)F)O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
80.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.21555225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  1  6
13  22  5
11  2  6
14  3  5
7  18  5
8  30  6
9  31  5

$$$$