Molecule ID: 129320291

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

Description: The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-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-2,3-dihydrotabersonine.

SMILES: CC[C@]12C=CCN3CC[C@]4(C(=[NH+]c5ccccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32

SELFIES: [C][C][C@][C][=C][C][N][C][C][C@][Branch2][Ring1][#C][C][=Branch1][N][=NH1+1][C][=C][C][=C][C][=C][Ring1][=Branch1][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/C21H24N2O3/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/h4-9,17,25H,3,10-13H2,1-2H3/p+1/t17-,19-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.3 Ų
- LogP: 2.2