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CHEBI:71257 - (S,S)-asenapine

ChEBI IDCHEBI:71257
ChEBI Name(S,S)-asenapine
Stars
ASCII Name(S,S)-asenapine
DefinitionA 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration.
Last Modified27 November 2012
SubmitterSteve
DownloadsMolfile
FormulaC17H16ClNO
Net Charge0
Average Mass285.774
Monoisotopic Mass285.09204
SMILES[H][C@]12CN(C)C[C@]1([H])c1cc(Cl)ccc1Oc1ccccc12
InChIInChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyVSWBSWWIRNCQIJ-HUUCEWRRSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(S,S)-asenapine (CHEBI:71257) is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole (CHEBI:71255)
(S,S)-asenapine (CHEBI:71257) is conjugate base of (S,S)-asenapine(1+) (CHEBI:71252)
(S,S)-asenapine (CHEBI:71257) is enantiomer of (R,R)-asenapine (CHEBI:71256)
Incoming Relation(s)
asenapine (CHEBI:71253) has part (S,S)-asenapine (CHEBI:71257)
(S,S)-asenapine(1+) (CHEBI:71252) is conjugate acid of (S,S)-asenapine (CHEBI:71257)
(R,R)-asenapine (CHEBI:71256) is enantiomer of (S,S)-asenapine (CHEBI:71257)
IUPAC Name 
(3aS,12bS)-5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole