(6ALPHA,11BETA,16ALPHA,17ALPHA)-6,9-DIFLUORO-11,17-DIHYDROXY-16-METHYL-3-OXOANDROSTA-1,4-DIENE-17-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10431346

Structure

InChI Key QSVBUQTYFQFEHC-IDIDPBNYSA-N
Smiles C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(O)=O
InChI
InChI=1S/C21H26F2O5/c1-10-6-12-13-8-15(22)14-7-11(24)4-5-18(14,2)20(13,23)16(25)9-19(12,3)21(10,28)17(26)27/h4-5,7,10,12-13,15-16,25,28H,6,8-9H2,1-3H3,(H,26,27)/t10-,12+,13+,15+,16+,18+,19+,20+,21?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26F2O5
Molecular Weight 396.17
AlogP 2.37
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 94.83
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 28416-82-2
NORMAN SUSDAT
PubChem 9822089
ChemSpider 7997838.0
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