Molecule ID: 124079391

IUPAC Name: (1S,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one

Description: The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.

SMILES: O=C1CC=C2[C@H]3C[C@H]4[C@@]5(CC[N+]4([O-])C/C3=C/CO)c3ccccc3N1[C@@H]25

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

InChI: InChI=1S/C21H22N2O3/c24-10-7-13-12-23(26)9-8-21-16-3-1-2-4-17(16)22-19(25)6-5-14(20(21)22)15(13)11-18(21)23/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+,23?/m0/s1

Molecular Properties:
- Polar Surface Area: 58.6 Ų
- LogP: -0.1