(8S,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

HCID 3082011

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Basic information

CAS: 3820-06-2
Standard SMILES: C[C@]12CCC3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
InChIKey: UXLJMXVZZYLZMP-NUFJNPGOSA-N
Molecular formula: C21H29FO3
Average molar mass: 348.5 g/mol
Monoisotopic mass: 348.21007294

Names & identifiers

Preferred name: (8S,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
IUPAC: (8S,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

Names & synonyms

9-Fluoro-21-hydroxypregn-4-ene-3,20-dioneDTXSID30959153(8S,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one(9xi)-9-Fluoro-21-hydroxypregn-4-ene-3,20-dione

Database identifiers

CAS: 3820-06-2
PubChem CID: 3082011
DTXSID: DTXSID30959153

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 25
Formal charge: 0
Complexity: 656

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