Molecule ID: 138911120

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

Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is an indole alkaloid cation and an ammonium ion derivative. It is an enantiomer of a (-)-echitovenine(1+).

SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@]23CCN2CCC[C@](C(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][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][Branch2][C@@H1][Ring1][=N][Ring1][S]

InChI: InChI=1S/C23H28N2O4/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/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 69.1 Ų
- LogP: 2.9