444036
  -OEChem-08092309012D

 65 68  0     1  0  0  0  0  0999 V2000
   10.0622    1.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    0.3484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.2432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    2.3863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    3.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046    0.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.1897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.8678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    4.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2198    2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4270    2.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    3.7695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    2.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7385    2.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
 13  2  1  6  0  0  0
 22  3  1  6  0  0  0
  4 33  1  0  0  0  0
 14  5  1  6  0  0  0
  5 30  1  0  0  0  0
 18  6  1  1  0  0  0
  6 56  1  0  0  0  0
  7 25  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  1  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 24  1  6  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  2  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
444036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
984

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYBAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwQACAAAD1SgwAKCCAAABgiIAqDSCAIAAAAgABAICAFAAEgAEBIgAQQCQAAEgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-[(fluoromethylthio)-oxomethyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>S</I>,8<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_NAME>
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-17-(fluoranylmethylsulfanylcarbonyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylthio)carbonyl-11-hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMWTYOKRWGGJOA-CENSZEJFSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
500.18442974

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31F3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
500.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)SCF

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.18442974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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  21  5
11  35  6
12  36  5
17  24  6
19  26  5
13  2  6
22  3  6
14  5  6
18  6  5

$$$$
