31378
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 56 59  0     1  0  0  0  0  0999 V2000
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   -9.3776    0.4106   -0.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.1706    0.3487 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0470   -0.2826   -1.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3858   -0.9576   -0.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2224   -0.0293    0.1005 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3934    0.2211    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  2  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
31378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OQAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGwAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAFgAAIAQPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AAXVEMMRQDVLJB-BULBTXNYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
380.199902

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29FO5

> <PUBCHEM_MOLECULAR_WEIGHT>
380.450363

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F

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

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.199902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  1  6
13  22  5
11  2  6
14  3  5
7  18  5
8  28  6
9  29  5

$$$$