Basic information
- CAS
36049-51-1- Standard SMILES
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CBr- InChIKey
MTUSCDYDTPSRHE-XAFQUIJGSA-N- Molecular formula
- C23H31BrO4
- Average molar mass
- 451.4 g/mol
- Monoisotopic mass
- 450.14057
Names & identifiers
- Preferred name
- 21-Bromoacetoxyprogesterone
- IUPAC
- [2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-bromoacetate
- English name
- 21-bromoacetoxyprogesterone
- Molecular formula
- C23H31BrO4
- Molecular weight
- 451.39
Names & synonyms
21-Bromoacetoxyprogesterone21-Brap36049-51-1Pregn-4-ene-3,20-dione, 21-((bromoacetyl)oxy)-RefChem:896243,20-dioxopregn-4-en-21-yl bromoacetateSCHEMBL571596DTXSID50957459Pregn-4-ene-3,20-dione, 21-[(bromoacetyl)oxy]- (9CI)
Database identifiers
- CAS
36049-51-1- PubChem CID
- 193733
- DTXSID
DTXSID50957459
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 728
Physicochemical properties
- Boiling point
- 547.3 · 547.3±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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