Cinegalline
Basic information
- CAS
20772-38-7- Standard SMILES
COc1c(O)cc(C(=O)O[C@H]2CCN3C[C@H]4C[C@@H](CN5C(=O)CCC[C@H]45)[C@@H]3C2)cc1O- InChIKey
WCNNCIUCJFPASX-ICUGJSFKSA-N- Molecular formula
- C23H30N2O6
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.21038668
Overview
Cinegalline is a quinolizidine alkaloid.
Names & identifiers
- Preferred name
- Cinegalline
- IUPAC
- [(1S,2S,4S,9R,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,5-dihydroxy-4-methoxybenzoate
Names & synonyms
Cinegalline20772-38-7[(1S,2S,4S,9R,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3,5-dihydroxy-4-methoxybenzoateC10762CHEBI:3705DTXSID603320162-Oxo-7alpha-spartein-13beta-yl 3,5-dihydroxy-4-methoxybenzoate3,5-Dihydroxy-4-methoxybenzoic acid 1,3,4,7,7a,8,9,10,11,13,14,14a-dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-2-yl ester
Database identifiers
- CAS
20772-38-7- PubChem CID
- 442948
- DTXSID
DTXSID60332016- ChEBI
CHEBI:3705
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 99.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 692
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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