Molecule ID: 129900404

IUPAC Name: methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Description: The molecule is a monoterpenoid indole alkaloid obtained by formal hydration across the 2,3-double bond of tabersonine. It has a role as a plant metabolite. It is a methyl ester, an organic heteropentacyclic compound, a tertiary alcohol, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It derives from a tabersonine. It is a conjugate base of a (3R)-3-hydroxy-2,3-dihydrotabersoninium.

SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccccc5N[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][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Ring1][=Branch2][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][Branch2]

InChI: InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/t16-,17+,19+,20+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 61.8 Ų
- LogP: 2.7