17-epi-Tipredane
Basic information
- CAS
85197-76-8- Standard SMILES
CCS[C@]1(SC)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C- InChIKey
DXEXNWDGDYUITL-CPDXTSBQSA-N- Molecular formula
- C22H31FO2S2
- Average molar mass
- 410.6 g/mol
- Monoisotopic mass
- 410.17495074
Names & identifiers
- Preferred name
- 17-epi-Tipredane
- IUPAC
- (8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
- English name
- 17(S)-Tipredane
- Molecular formula
- C22H31FO2S2
- Molecular weight
- 410.61
Names & synonyms
17-epi-Tipredane17(S)-TipredaneBRN 4823918SQ 27,242(11-beta,17-beta)-17-(Ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)androsta-1,4-dien-3-one85197-76-8Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11-beta,17-beta)-SCHEMBL9569094Androsta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11β,17β)- (9CI)(8S,10S,11S,13S,14S,17R)-17-ethylsulfanyl-9-fluoro-11-hydroxy-10,13-dimethyl-17-methylsulfanyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Database identifiers
- CAS
85197-76-8- PubChem CID
- 3069792
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 721
Physicochemical properties
- Boiling point
- 544.963 · 544.963±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.238 · 1.238±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.083 · 13.083±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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