Molecule ID: 129011104

IUPAC Name: methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene-10-carboxylate

Description: The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine.

SMILES: CC[C@]12C=CCN3CC[C@]4(C(=[NH+]c5cc(OC)ccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32

SELFIES: [C][C][C@][C][=C][C][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][S][=NH1+1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]

InChI: InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 72.6 Ų
- LogP: 2.2