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

HCID 249337
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Basic information

CAS
7251-58-3
Standard SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey
KGOJBGFCQASCHE-WDMHLYMZSA-N
Molecular formula
C22H31FO4
Average molar mass
378.5 g/mol
Monoisotopic mass
378.22063763

Names & identifiers

Preferred name
(2R,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-2,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
IUPAC
(2R,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-2,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

Names & synonyms

7251-58-3NSC67581CHEMBL3250355DTXSID20993349NSC-675819-Fluoro-11,17-dihydroxy-2-methylpregn-4-ene-3,20-dione9-Fluoro-11beta,17-dihydroxy-2alpha-methylpregn-4-ene-3,20-dione

Database identifiers

CAS
7251-58-3
PubChem CID
249337
DTXSID
DTXSID20993349
ChEMBL
CHEMBL3250355

Properties

Computed structural propertiesFilling in

XLogP
2.3
Topological polar surface area
74.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
5
Rotatable bonds
1
Heavy atoms
27
Formal charge
0
Complexity
747

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