Molecule ID: 90657121

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

Description: The molecule is a lactol that is (-)-noscapine [which is also known as (-)-alpha-narcotine] in which the carbonyl group of the lactone moiety has been reduced to give the corresponding lactol. It is the biosynthetic precursor of (-)-noscapine. It is a benzylisoquinoline alkaloid, a cyclic acetal, a lactol, a tertiary amino compound, an organic heterotricyclic compound, an organic heterobicyclic compound, an aromatic ether and a member of 2-benzofurans.

SMILES: COc1ccc2c(c1OC)C(O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C

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

InChI: InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/t17-,18+,22?/m1/s1

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 2.0