Molecule ID: 129011756

IUPAC Name: (1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-3-ol

Description: The molecule is a quaternary ammonium ion that is (S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic heteropentacyclic compound, a cyclic acetal, an organic hydroxy compound and an alkaloid. It derives from a (S)-N-methylcanadine.

SMILES: COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1C2)OCO4

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

InChI: InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1

Molecular Properties:
- Polar Surface Area: 57.2 Ų
- LogP: 2.8