Molecule ID: 442158

IUPAC Name: (2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol

Description: The molecule is an isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, a pyridoisoquinoline, a polyphenol and an aromatic ether. It derives from a hydride of an emetan.

SMILES: CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc21

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

InChI: InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 3.9