Molecule ID: 5280619

IUPAC Name: methyl (Z)-2-[(2S,3E,12bS)-3-ethylidene-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-2-yl]-3-hydroxyprop-2-enoate

Description: The molecule is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. It derives from a geissoschizine.

SMILES: C/C=C1/C=[N+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C(=CO)C(=O)OC

SELFIES: [C][/C][=C][/C][=N+1][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][=N][C][C@@H1][Ring1][P][C][=Branch1][Ring1][=C][O][C][=Branch1][C][=O][O][C]

InChI: InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 65.3 Ų
- LogP: 2.7