Basic information
- CAS
14668-13-4- Standard SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-]- InChIKey
SUEWSNSMISKYCH-IRLPSLACSA-M- Molecular formula
- C27H44BrNO3
- Average molar mass
- 510.5 g/mol
- Monoisotopic mass
- 509.25046
Names & identifiers
- Preferred name
- 3-(Acetyloxy)-2-(1-methylpiperidin-1-ium-1-yl)-17-oxoandrostane bromide
- IUPAC
- [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate bromide
Names & synonyms
14668-13-4DTXSID309328853-(Acetyloxy)-2-(1-methylpiperidin-1-ium-1-yl)-17-oxoandrostane bromideRefChem:1066963DTXCID8013615641-(3-alpha-Hydroxy-17-oxo-5-alpha-androstan-2-beta-yl)-1-methylpiperidinium bromide acetate3-alpha-Acetoxy-2-beta-piperidino-5-alpha-androstan-17-one methobromidePiperidinium, 1-(3-alpha-hydroxy-17-oxo-5-alpha-androstan-2-beta-yl)-1-methyl-, bromide, acetate(8xi,9xi,14xi)-3alpha-(Acetyloxy)-2beta-(1-methylpiperidin-1-ium-1-yl)-17-oxo-5alpha-androstane bromide
Database identifiers
- CAS
14668-13-4- PubChem CID
- 203545
- DTXSID
DTXSID30932885
Properties
Computed structural properties
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 743
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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