70616229
  -OEChem-04232412412D

 54 57  0     1  0  0  0  0  0999 V2000
    5.8931    1.4722    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.3382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.8938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.9109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -0.9007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.5209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    2.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.2833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    2.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
 12  3  1  6  0  0  0
  3 48  1  0  0  0  0
 15  4  1  1  0  0  0
  4 49  1  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  6 54  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70616229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OYAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggBICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13R,14S,17R)-13-(difluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-13-(difluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13R,14S,17R)-13-(difluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13R,14S,17R)-13-[bis(fluoranyl)methyl]-10-methyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26F2O5/c1-19-6-4-12(25)8-11(19)2-3-13-14-5-7-21(28,16(27)10-24)20(14,18(22)23)9-15(26)17(13)19/h4,6,8,13-15,17-18,24,26,28H,2-3,5,7,9-10H2,1H3/t13-,14-,15-,17+,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZENNITSAVMRGTR-GMSDTWOGSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
396.17483025

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26F2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
396.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C=CC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C(F)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C=CC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C(F)F)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.17483025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  30  5
11  31  6
16  23  5
12  3  6
15  4  5
8  19  5
9  29  6

$$$$