17beta-Bromoacetylamino-4-androsten-3-one
Basic information
- CAS
79862-68-3- Standard SMILES
C[C@]12CCC(=O)C=C1CCC1C2CC[C@@]2(C)C1CC[C@@H]2NC(=O)CBr- InChIKey
ALELCXPHBFSCGQ-RQNRYYCNSA-N- Molecular formula
- C21H30BrNO2
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 407.14599
Names & identifiers
- Preferred name
- 17beta-Bromoacetylamino-4-androsten-3-one
- IUPAC
- 2-bromo-N-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamide
- English name
- 17 beta-bromoacetylamino-4-androsten-3-one
- Molecular formula
- C21H30BrNO2
- Molecular weight
- 408.37
Names & synonyms
17beta-Bromoacetylamino-4-androsten-3-one79862-68-317-Baa-ato2-bromo-N-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]acetamideDTXSID8010008012-Bromo-N-(3-oxoandrost-4-en-17-yl)ethanimidic acidAcetamide, 2-bromo-N-((17beta)-3-oxoandrost-4-en-17-yl)-Bromo-N-[(8xi,9xi,14xi)-3-oxoandrost-4-en-17beta-yl]ethanimidic acid17 beta-bromoacetylamino-4-androsten-3-one
Database identifiers
- CAS
79862-68-3- PubChem CID
- 133290
- DTXSID
DTXSID801000801
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 46.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 629
Physicochemical properties
- Boiling point
- 552.852 · 552.852±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.319 · 1.319±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.443 · 13.443±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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