Isothebaine
Basic information
- CAS
568-21-8- Standard SMILES
COc1cc2c3c(c1O)-c1c(cccc1OC)C[C@@H]3N(C)CC2- InChIKey
RQCOQZNIQLKGTN-ZDUSSCGKSA-N- Molecular formula
- C19H21NO3
- Average molar mass
- 311.4 g/mol
- Monoisotopic mass
- 311.15214353
Overview
Isothebaine is an aporphine alkaloid. It derives from a hydride of an aporphine.
Names & identifiers
- Preferred name
- Isothebaine
- IUPAC
- (6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Names & synonyms
Isothebaine568-21-82,11-Dimethoxy-1-hydroxyaporphine(+)-Isothebaine1-Hydroxy-2,11-dimethoxyaporphine60CJ5Z6JA4(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-olCHEBI:6066DTXSID901024034NSC-290957(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-olRefChem:150034
Show more names
DTXCID001508318(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-6-ium-1-olate(6aS)-2,11-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-ol;1-hydroxy-2,11-dimethoxyaporphineCHEMBL5091026NSC 290957BRN 0039931UNII-60CJ5Z6JA46aalpha-Aporphin-1-ol, 2,11-dimethoxy-
Database identifiers
- CAS
568-21-8- PubChem CID
- 11281
- DTXSID
DTXSID901024034- ChEMBL
CHEMBL5091026- ChEBI
CHEBI:6066- UNII
- 60CJ5Z6JA4
- Nikkaji
- J6.527G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 431
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Related reactions
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Compound notes
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