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CHEBI:73298 - (+)-butaclamol

ChEBI IDCHEBI:73298
ChEBI Name(+)-butaclamol
Stars
DefinitionAn organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups.
Last Modified10 May 2013
SubmitterMargaret Duesbury
DownloadsMolfile
FormulaC25H31NO
Net Charge0
Average Mass361.529
Monoisotopic Mass361.24056
SMILES[H][C@]12CN3CC[C@](O)(C(C)(C)C)C[C@]3([H])c3cccc(c31)CCc1ccccc12
InChIInChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
InChIKeyZZJYIKPMDIWRSN-TZBSWOFLSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
dopaminergic antagonist  A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists.
Application:
dopaminergic antagonist  A drug that binds to but does not activate dopamine receptors, thereby blocking the actions of dopamine or exogenous agonists.
ChEBI Ontology
Outgoing Relation(s)
(+)-butaclamol (CHEBI:73298) has role dopaminergic antagonist (CHEBI:48561)
(+)-butaclamol (CHEBI:73298) is a amino alcohol (CHEBI:22478)
(+)-butaclamol (CHEBI:73298) is a organic heteropentacyclic compound (CHEBI:38164)
(+)-butaclamol (CHEBI:73298) is a tertiary alcohol (CHEBI:26878)
(+)-butaclamol (CHEBI:73298) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
(3R,4aR,13bR)-3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol
Synonyms  Source
butaclamolChEBI
d-ButaclamolChemIDplus
Manual XrefsDatabases
US2012035203Patent
WO2010129273Patent
ButaclamolWikipedia
Registry NumbersSources
Reaxys:5767449Reaxys
CAS:56245-67-1ChemIDplus
Citations