Molecule ID: 10439828

IUPAC Name: (1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol

Description: The molecule is a lignan isolated from Saururus cernuus and Saururus chinensis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxybenzene, a member of benzodioxoles, a lignan, a member of oxolanes and a secondary alcohol.

SMILES: COc1ccc([C@@H](O)[C@@H](C)Oc2ccc([C@H]3O[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc6c(c5)OCO6)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC

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

InChI: InChI=1S/C41H48O11/c1-22-23(2)41(29-12-16-33(36(20-29)47-8)51-25(4)39(43)27-10-14-31-37(18-27)49-21-48-31)52-40(22)28-11-15-32(35(19-28)46-7)50-24(3)38(42)26-9-13-30(44-5)34(17-26)45-6/h9-20,22-25,38-43H,21H2,1-8H3/t22-,23-,24-,25-,38+,39+,40+,41+/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 6.7