Molecule ID: 50900048

IUPAC Name: methyl (1R,11S,12S,17S)-12-acetyl-14-oxido-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an alkaloid, a methyl ester, an organic heteropentacyclic compound and a tertiary amine oxide. It has a role as a metabolite.

SMILES: COC(=O)C1=C2Nc3ccccc3[C@@]23CC[N+]2([O-])C[C@@H](C(C)=O)[C@@H]1C[C@@H]32

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

InChI: InChI=1S/C20H22N2O4/c1-11(23)13-10-22(25)8-7-20-14-5-3-4-6-15(14)21-18(20)17(19(24)26-2)12(13)9-16(20)22/h3-6,12-13,16,21H,7-10H2,1-2H3/t12-,13-,16-,20+,22?/m0/s1

Molecular Properties:
- Polar Surface Area: 73.5 Ų
- LogP: 1.0