Molecule ID: 86278053

IUPAC Name: (1R,21S)-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-hexaene-3,21-diol

Description: The molecule is a quaternary ammonium ion resulting from the methylation of the amino group of (S)-canadine in which the hydrogen at position 1 and the pro-S hydrogen at position 13 have been replaced by hydroxy groups. It derives from a (S)-canadine.

SMILES: COc1ccc2c(c1OC)C[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2O)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][S][C][Branch1][C][O][=C][Ring1][#Branch1][C@@H1][Ring1][N][C@H1][Ring2][Ring1][Ring1][O][O][C][O][Ring1][O]

InChI: InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 1.7