Molecule ID: 14106961

IUPAC Name: [(S)-(2-formyl-3,4-dimethoxyphenyl)-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl] acetate

Description: The molecule is a benzylisoquinoline alkaloid that is 3-O-acetyl-4'-O-demethylpapaveroxine in which the phenolic hydroxy group has been converted to the corresponding methyl ether. An intermediate in the biosynthesis of noscarpine in the opium poppy, Papaver somniferum. It has a role as a plant metabolite. It is a cyclic acetal, a benzylisoquinoline alkaloid, an acetate ester, a member of benzaldehydes, an organic heterotricyclic compound, an aromatic ether and a tertiary amino compound. It derives from a 3-O-acetyl-4'-O-demethylpapaveroxine.

SMILES: COc1ccc([C@H](OC(C)=O)[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C=O)c1OC

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

InChI: InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3/t20-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 92.8 Ų
- LogP: 2.4