Molecule ID: 73393

IUPAC Name: (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

Description: The molecule is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.

SMILES: O=C1C[C@@H]2OCC=C3C[N+]4([O-])CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@@H]64

SELFIES: [O][=C][C][C@@H1][O][C][C][=C][C][N+1][Branch1][C][O-1][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring2][C@H1][Ring1][P][C][C@@H1][Ring1][=N][Ring1][P]

InChI: InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1

Molecular Properties:
- Polar Surface Area: 47.6 Ų
- LogP: 1.4