Molecule ID: 138911113

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

Description: The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine.

SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)O)(C1)[C@H]23

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

InChI: InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 63.0 Ų
- LogP: 2.2