Molecule ID: 129011757

IUPAC Name: [(1R,21S)-3,14-dihydroxy-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-21-yl] acetate

Description: The molecule is a quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. It derives from a (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine.

SMILES: COc1ccc2c(c1OC)C(O)[N+]1(C)CCc3cc4c(c(O)c3[C@@H]1[C@H]2OC(C)=O)OCO4

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

InChI: InChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24?/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 1.7