Bleekerine
Basic information
- CAS
41758-43-4- Standard SMILES
COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5cc(OC)c(OC)cc5nc-4c3C[C@H]12- InChIKey
TWZUULCDVYYPNU-NOLJZWGESA-N- Molecular formula
- C23H24N2O5
- Average molar mass
- 408.4 g/mol
- Monoisotopic mass
- 408.16852187
Overview
Bleekerine is a methyl ester and a member of beta-carbolines.
Names & identifiers
- Preferred name
- Bleekerine
- IUPAC
- methyl (15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylate
Names & synonyms
Bleekerine41758-43-4C09046methyl (15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-carboxylateAC1L9C2BCHEBI:3138DTXSID60331706Q27105950(20alpha)-3,5,6,16,17-Pentadehydro-10,11-dimethoxy-16-(methoxycarbonyl)-19alpha-methyl-18-oxayohimban-4-iumMethyl 10,11-dimethoxy-19alpha-methyl-20alpha-1,3,5,6,16,17-hexadehydro-18-oxayohimban-16-carboxylate
Database identifiers
- CAS
41758-43-4- PubChem CID
- 441992
- DTXSID
DTXSID60331706- ChEBI
CHEBI:3138
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 699
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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