4,4,4-trifluoro-3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one

HCID 239763

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Basic information

CAS: 1554-32-1
Standard SMILES: CC12CCC(O)CC1CCC1C2CCC2(C)C(C(=O)CC(O)C(F)(F)F)CCC12
InChIKey: JVSPILBDVWXPBS-UHFFFAOYSA-N
Molecular formula: C23H35F3O3
Average molar mass: 416.5 g/mol
Monoisotopic mass: 416.25382946

Names & identifiers

Preferred name: 4,4,4-trifluoro-3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one
IUPAC: 4,4,4-trifluoro-3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-one

Names & synonyms

NSC452361554-32-1MLS0027028504,4,4-trifluoro-3-hydroxy-1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butan-1-oneNSC-45236CHEMBL1871209DTXSID90286391NCI60_004048SMR0015666724,4,4-Trifluoro-3-hydroxy-1-(7-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl)butan-1-one

Database identifiers

CAS: 1554-32-1
PubChem CID: 239763
DTXSID: DTXSID90286391
ChEMBL: CHEMBL1871209

Properties

Computed structural properties

XLogP: 5.3
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 29
Formal charge: 0
Complexity: 650

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