Molecule ID: 20485

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

Description: The molecule is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an alkaloid ester, a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a tabersoninium(1+).

SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32

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

InChI: InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/t19-,20-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 41.6 Ų
- LogP: 3.4