Molecule ID: 442166

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

Description: The molecule is a pyridoisoquinoline that is 1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline which is substituted at positions 2, 3, and 8 by 2-hydroxyethyl, ethyl, and hydroxy groups, respectively, and by methoxy groups at positions 9 and 10 (the 2R,3R,11bS stereoisomer). It is a benzo[a]quinolizidine alkaloid isolated from the Indian medicinal plant Alangium lamarckii. It has a role as a plant metabolite. It is a member of isoquinolines, a member of phenols, a tertiary amino compound, an aromatic ether, a primary alcohol, an isoquinoline alkaloid and a pyridoisoquinoline.

SMILES: CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CCO

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][O]

InChI: InChI=1S/C19H29NO4/c1-4-12-11-20-7-5-14-15(16(20)9-13(12)6-8-21)10-17(23-2)19(24-3)18(14)22/h10,12-13,16,21-22H,4-9,11H2,1-3H3/t12-,13-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 62.2 Ų
- LogP: 2.6