5-Bromo-3-hydroxy-6,19-epoxypregnan-20-one
Basic information
- CAS
5563-20-2- Standard SMILES
CC(=O)C1CCC2C3CC4OCC5(CCC(O)CC45Br)C3CCC12C- InChIKey
VTKXNWSYXAOCHU-UHFFFAOYSA-N- Molecular formula
- C21H31BrO3
- Average molar mass
- 411.4 g/mol
- Monoisotopic mass
- 410.14566
Names & identifiers
- Preferred name
- 5-Bromo-3-hydroxy-6,19-epoxypregnan-20-one
- IUPAC
- 1-(13-bromo-15-hydroxy-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl)ethanone
Names & synonyms
NSC860695-bromo-3-hydroxy-6,19-epoxypregnan-20-oneDTXSID60970972NSC-860695.alpha.-Pregnan-20-one,19-epoxy-3.beta.-hydroxy-Pregnan-20-one,19-epoxy-3-hydroxy-, (3.beta.,5.alpha.,6.beta.)-
Database identifiers
- CAS
5563-20-2- PubChem CID
- 257680
- DTXSID
DTXSID60970972
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 608
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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