Molecule ID: 443356

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

Description: The molecule is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).

SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc(OC)ccc14)[C@@H]32

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

InChI: InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 50.8 Ų
- LogP: 3.3