Molecule ID: 53356209

IUPAC Name: (2R,3S)-2-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-carbaldehyde

Description: The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of benzofurans, a neolignan, an aldehyde, a primary alcohol, a secondary alcohol and a member of guaiacols.

SMILES: COc1cc([C@H](O)[C@@H](CO)Oc2c(OC)cc([C@@H]3Oc4c(OC)cc(C=O)cc4[C@H]3CO)cc2OC)ccc1O

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

InChI: InChI=1S/C29H32O11/c1-35-21-9-16(5-6-20(21)33)26(34)25(14-32)39-29-23(37-3)10-17(11-24(29)38-4)27-19(13-31)18-7-15(12-30)8-22(36-2)28(18)40-27/h5-12,19,25-27,31-34H,13-14H2,1-4H3/t19-,25-,26+,27+/m1/s1

Molecular Properties:
- Polar Surface Area: 153.0 Ų
- LogP: 1.8