Molecule ID: 57412268

IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10,11-dimethoxy-2,4a,5,5a,8,13a,15,15a,15b,16-decahydro4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-7,14-dione

Description: The molecule is a monoterpenoid indole alkaloid with formula C23H24N2O5, originallly isolated from the seeds of Strychnos nux-vomica. It is a delta-lactam, a gamma-lactam, an aromatic ether, a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It derives from a brucine.

SMILES: COc1cc2c(cc1OC)[C@@]13CC(=O)N4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43

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

InChI: InChI=1S/C23H24N2O5/c1-28-15-6-13-14(7-16(15)29-2)25-19(26)8-17-21-12-5-18-23(13,22(21)25)9-20(27)24(18)10-11(12)3-4-30-17/h3,6-7,12,17-18,21-22H,4-5,8-10H2,1-2H3/t12-,17-,18-,21-,22-,23+/m0/s1

Molecular Properties:
- Polar Surface Area: 68.3 Ų
- LogP: 0.0