Molecule ID: 10066724

IUPAC Name: methyl (1R,2S,16E)-16-ethylidene-2-(hydroxymethyl)-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate

Description: The molecule is a monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has a role as a plant metabolite. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a primary alcohol.

SMILES: C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@](CO)(C(=O)OC)[C@@H]1CC2

SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Branch1][Ring1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 65.6 Ų
- LogP: 1.8