71881
  -OEChem-05112413372D

 57 60  0     1  0  0  0  0  0999 V2000
    4.6489   -2.4814    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6528   -3.4775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489   -2.4737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    2.8480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    1.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.0917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510    0.0849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.8964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.4776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7430   -0.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    2.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587   -0.0248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -0.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    2.1743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -1.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.5064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838   -1.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    3.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    1.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    1.0801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    0.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    3.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.1264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8090    1.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6281    1.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    2.6405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
 12  4  1  1  0  0  0
  4 53  1  0  0  0  0
  5 23  2  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  1  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  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 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  6  0  0  0
 18 42  1  0  0  0  0
 19 25  2  0  0  0  0
 20 43  1  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 28  1  0  0  0  0
 24 27  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71881

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD0SAgBACAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAABIAAQAAQAAEgAAIAQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29F3O3/c1-12(26)21(28)9-6-16-14-11-18(22(23,24)25)17-10-13(27)4-7-19(17,2)15(14)5-8-20(16,21)3/h10,14-16,18,28H,4-9,11H2,1-3H3/t14?,15?,16?,18-,19+,20-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDZJOBWKHSYNMO-BQVNIZPZSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
398.20687927

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29F3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC34C)C(F)(F)F)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@@]1(CCC2[C@@]1(CCC3C2C[C@@H](C4=CC(=O)CC[C@]34C)C(F)(F)F)C)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.20687927

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  14  3
11  22  5
18  26  6
12  4  5
7  15  3
8  20  5
9  16  3

$$$$