Molecule ID: 129900403

IUPAC Name: methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Description: The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-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)-3-hydroxy-2,3-dihydrotabersonine.

SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccccc5[NH2+][C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32

SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH2+1][C@H1][Ring1][=Branch2][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]

InChI: InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16-,17+,19+,20+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 63.0 Ų
- LogP: 2.7