(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Basic information
- CAS
114546-86-0- Standard SMILES
COCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C- InChIKey
CNBXSWVTTSYJSE-HOGMHMTRSA-N- Molecular formula
- C23H31FO5
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.21555225
Names & identifiers
- Preferred name
- (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
- IUPAC
- (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
114546-86-0SCHEMBL678199DTXSID7011320499-Fluoro-11beta,17-dihydroxy-21-methoxy-16alpha-methylpregna-1,4-diene-3,20-dione(11I(2),16I+/-)-9-Fluoro-11,17-dihydroxy-21-methoxy-16-methylpregna-1,4-diene-3,20-dione(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-methoxyacetyl)-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
Database identifiers
- CAS
114546-86-0- PubChem CID
- 14749451
- DTXSID
DTXSID701132049
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 820
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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