Basic information
- CAS
18303-52-1- Standard SMILES
CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@H](O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)C3CC[C@@]21C.[Br-]- InChIKey
QLIPMFYHYJPCDH-SKIXJUDISA-M- Molecular formula
- C27H46BrNO2
- Average molar mass
- 496.6 g/mol
- Monoisotopic mass
- 495.27119
Names & identifiers
- Preferred name
- 3-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromide
- IUPAC
- 1-[(2S,3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone bromide
Names & synonyms
18303-52-1DTXSID109396753-Hydroxy-2-(1-methylpiperidin-1-ium-1-yl)pregnan-20-one bromideRefChem:1067935DTXCID0013681661-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpiperidinium bromide3-alpha-Hydroxy-2-beta-piperidino-5-alpha-pregnan-20-one methobromidePiperidinium, 1-(3-alpha-hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methyl-, bromide(8xi,9xi,14xi)-3alpha-Hydroxy-2beta-(1-methylpiperidin-1-ium-1-yl)-5alpha-pregnan-20-one bromide
Database identifiers
- CAS
18303-52-1- PubChem CID
- 205604
- DTXSID
DTXSID10939675
Properties
Computed structural properties
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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