Molecule ID: 11382599

IUPAC Name: methyl (1R,12S,13R,15S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate

Description: The molecule is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an epoxide and an Aspidosperma alkaloid. It is a conjugate base of a lochnericine(1+).

SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@@H]24

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

InChI: InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/t15-,17-,19-,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 54.1 Ų
- LogP: 2.5