70563010
  -OEChem-04252417222D

 57 60  0     1  0  0  0  0  0999 V2000
    3.8114   -3.5935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    0.8094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6610    0.5046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7510   -1.0022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.3406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.0704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429    0.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    2.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.6499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    3.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
 11  2  1  6  0  0  0
  2 51  1  0  0  0  0
  3 15  1  0  0  0  0
  3 53  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 57  1  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 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 21  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 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 22  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70563010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
803

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAAAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,13S,14S,17R)-4-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,13S,14S,17R)-4-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-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>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-4-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,13S,14S,17R)-4-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,13S,14S,17R)-4-fluoranyl-10,13,16-trimethyl-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,13S,14S,17R)-4-fluoro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5/c1-11-8-14-12-4-5-13-19(23)15(25)6-7-20(13,2)18(12)16(26)9-21(14,3)22(11,28)17(27)10-24/h6-7,11-12,14,16,18,24,26,28H,4-5,8-10H2,1-3H3/t11?,12-,14-,16?,18+,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SECSOEFZERNWSH-QVAYEGEXSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
392.19990218

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=C(C(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C[C@H]2[C@@H]3CCC4=C(C(=O)C=C[C@@]4([C@H]3C(C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19990218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  31  6
14  22  3
16  23  5
11  2  6
15  3  3
7  18  5
8  29  6
9  30  5

$$$$