7-(4'-Amino)phenylthioandrostenedione
Basic information
- CAS
67340-72-1- Standard SMILES
C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
OFMCSMLOQKMMIX-RGJWXQDMSA-N- Molecular formula
- C25H31NO2S
- Average molar mass
- 409.6 g/mol
- Monoisotopic mass
- 409.20755041
Names & identifiers
- Preferred name
- 7-(4'-Amino)phenylthioandrostenedione
- IUPAC
- (7R,8R,9S,10R,13S,14S)-7-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
- English name
- 7-(4'-amino)phenylthioandrostenedione
- Molecular formula
- C25H31NO2S
- Molecular weight
- 409.59
Names & synonyms
7alpha-AptaUM 58367340-72-17-(4'-Amino)phenylthioandrostenedione7alpha-(4'-Amino)phenylthio-4-androstene-3,17-dioneRefChem:1056967 alpha-(4'-amino)phenylthioandrostenedioneCHEMBL3245357(7R,8R,9S,10R,13S,14S)-7-(4-aminophenyl)sulfanyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dioneSCHEMBL1901028DTXSID50986603BDBM50010070
Show more names
Androst-4-ene-3,17-dione, 7-[(4-aminophenyl)thio]-, (7α)- (9CI)
UM-5837alpha-(4'-Amino)phenylthioandrostenedione7-[(4-Aminophenyl)sulfanyl]androst-4-ene-3,17-dione7alpha-[(4-Aminophenyl)sulfanyl]androst-4-ene-3,17-dioneAndrost-4-ene-3,17-dione, 7-((4-aminophenyl)thio)-, (7alpha)-
Database identifiers
- CAS
67340-72-1- PubChem CID
- 125637
- DTXSID
DTXSID50986603- ChEMBL
CHEMBL3245357- Nikkaji
- J362.865E
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 85.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 739
Physicochemical properties
- Boiling point
- 610.3 · 610.3±55.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 4.32 · 4.32±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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