Calpurnine
Basic information
- CAS
6874-80-2- Standard SMILES
O=C(O[C@H]1CCN2C[C@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1)c1ccc[nH]1- InChIKey
YFRYJFMFQOBOSY-WBOSRHFRSA-N- Molecular formula
- C20H27N3O3
- Average molar mass
- 357.4 g/mol
- Monoisotopic mass
- 357.20524173
Overview
Calpurnine is a quinolizidine alkaloid.
Names & identifiers
- Preferred name
- Calpurnine
- IUPAC
- [(1S,2S,4S,9R,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylate
Names & synonyms
Calpurnine2-Oxospartein-13-yl 1H-pyrrole-2-carboxylate[(1S,2S,4S,9R,10R)-14-Oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 1H-pyrrole-2-carboxylateHoe 933CHEBI:3331DTXSID00988435CHEBI:1775502-Oxo-7alpha-spartein-13beta-yl 1H-pyrrole-2-carboxylate(7alpha,13beta)-2-Oxospartein-13-yl 1H-pyrrole-2-carboxylate
Database identifiers
- CAS
6874-80-2- PubChem CID
- 442945
- DTXSID
DTXSID00988435- ChEBI
CHEBI:3331
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 65.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 583
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Related reactions
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Compound notes
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