Basic information
- CAS
85197-77-9- Standard SMILES
CCS[C@]1(SC)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C- InChIKey
DXEXNWDGDYUITL-XDPGLMMESA-N- Molecular formula
- C22H31FO2S2
- Average molar mass
- 410.6 g/mol
- Monoisotopic mass
- 410.17495074
Names & identifiers
- Preferred name
- (1R,14R)-14-(ethylsulfanyl)-1-fluoro-17-hydroxy-2,15-dimethyl-14-(methylsulfanyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one
- IUPAC
- (9R,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
- Tipredane
- Molecular formula
- C22H31FO2S2
- Molecular weight
- 410.61
Names & synonyms
SCHEMBL120921NS00121190(1R,14R)-14-(ethylsulfanyl)-1-fluoro-17-hydroxy-2,15-dimethyl-14-(methylsulfanyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-oneTipredaneTIPRE-006(17R)-17α-(Ethylthio)-9-fluoro-11β-hydroxy-17β-(methylthio)androsta-1,4-dien-3-oneAndrosta-1,4-dien-3-one, 17-(ethylthio)-9-fluoro-11-hydroxy-17-(methylthio)-, (11β,17α)-
Database identifiers
- CAS
85197-77-9- PubChem CID
- 55320
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
- 545 · 545.0±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 13.08 · 13.08±0.70(Predicted)
- FDA UNII
- 169 D68E13P · 169D68E13P
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Suppliers2 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
武汉魔力生物科技有限公司18872289958、027-52304252、3400508168 · [email protected]
Additional notes
DefinitionChEBI: Tipredane is a 3-hydroxy steroid. It has a role as an androgen.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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