5743
  -OEChem-08092309002D

 57 60  0     1  0  0  0  0  0999 V2000
    5.0182   -0.2293    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.0046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.9954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.9954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.4954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -1.5022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.8406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.9796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -1.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -3.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -1.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -0.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -0.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    0.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757    2.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7928    3.0935    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 50  1  0  0  0  0
 15  3  1  1  0  0  0
  3 52  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
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 22  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  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 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 24 51  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  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>
5743

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
805

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

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

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

> <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>,16<I>R</I>,17<I>R</I>)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UREBDLICKHMUKA-CXSFZGCWSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
392.19990218

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19990218

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
14  22  6
16  23  5
11  2  6
15  3  5
7  18  5
8  29  6
9  30  5

$$$$
