Basic information
- CAS
110325-37-6- Standard SMILES
C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12- InChIKey
LJFZXLQZUJKMRI-RGJWXQDMSA-N- Molecular formula
- C25H29NO2S
- Average molar mass
- 407.6 g/mol
- Monoisotopic mass
- 407.19190034
Overview
structure given in first source
Names & identifiers
- Preferred name
- 7-((4'-Aminophenyl)thio)-1,4-androstadiene-3,17-dione
- IUPAC
- (7R,8R,9S,10R,13S,14S)-7-(4-aminophenyl)sulfanyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
- English name
- 7-((4'-aminophenyl)thio)-1,4-androstadiene-3,17-dione
- Molecular formula
- C25H29NO2S
- Molecular weight
- 407.57
Names & synonyms
7-APTADD110325-37-67-((4'-Aminophenyl)thio)-1,4-androstadiene-3,17-dioneRefChem:105629CHEMBL3349548SCHEMBL3142299DTXSID609115877alpha-(4'-Amino)phenylthio-1,4-androstadiene-3,17-dioneBDBM501361997-[(4-Aminophenyl)sulfanyl]androsta-1,4-diene-3,17-dione7alpha-[(4-Aminophenyl)sulfanyl]androsta-1,4-diene-3,17-dioneAndrosta-1,4-diene-3,17-dione, 7-((4-aminophenyl)thio)-, (7alpha)-
Show more names
Androsta-1,4-diene-3,17-dione, 7-[(4-aminophenyl)thio]-, (7α)-
Database identifiers
- CAS
110325-37-6- PubChem CID
- 130636
- DTXSID
DTXSID60911587- ChEMBL
CHEMBL3349548
Properties
Computed structural properties
- XLogP
- 4.3
- 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
- 780
Physicochemical properties
- Boiling point
- 613.877 · 613.877±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.251 · 1.251±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.312 · 4.312±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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