Molecule ID: 129011105

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

Description: The molecule is a monoterpenoid indole alkaloid that is a reactive intermediate in the biosynthesis of vindoline by Catharanthus roseus. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester, an aromatic ether, a tertiary alcohol and a tertiary amino compound. It derives from a 16-hydroxytabersonine. It is a conjugate base of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersoninium.

SMILES: CC[C@]12C=CCN3CC[C@]4(C(=Nc5cc(OC)ccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32

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

InChI: InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/t18-,20-,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 2.2