Molecule ID: 25203805

IUPAC Name: methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

Description: The molecule is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine.

SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5[NH2+][C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32

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

InChI: InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.2 Ų
- LogP: 2.6