Molecule ID: 145944442

IUPAC Name: methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

Description: The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of a (-)-voacangine.

SMILES: CC[C@H]1C[C@@H]2CN3CCC4=C([NH2+]c5ccc(OC)cc54)[C@](C(=O)OC)(C2)[C@H]13

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

InChI: InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(17)23-19/h5-6,10,13-14,20,23H,4,7-9,11-12H2,1-3H3/p+1/t13-,14-,20-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 3.5