Molecule ID: 12444908

IUPAC Name: methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

Description: The molecule is a monoterpenoid indole alkaloid with formula C22H26N2O3, isolated from several Tabernaemontana species. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a primary alcohol, a methyl ester and an organic heteropentacyclic compound.

SMILES: C/C=C1/CN2[C@H]3Cc4c(n(C)c5ccccc45)[C@@H]2C[C@@H]1[C@@]3(CO)C(=O)OC

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

InChI: InChI=1S/C22H26N2O3/c1-4-13-11-24-18-10-16(13)22(12-25,21(26)27-3)19(24)9-15-14-7-5-6-8-17(14)23(2)20(15)18/h4-8,16,18-19,25H,9-12H2,1-3H3/b13-4-/t16-,18-,19-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 54.7 Ų
- LogP: 1.5