Molecule ID: 138911119

IUPAC Name: methyl (1R,12S,19R)-12-[(1R)-1-acetyloxyethyl]-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 resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative.

SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2CC=C[C@@]([C@@H](C)OC(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][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][Branch2][C@H1][Ring1][=N][Ring1][S]

InChI: InChI=1S/C23H26N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-9,14,21,24H,10-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 69.1 Ų
- LogP: 2.8