Molecule ID: 15605952

IUPAC Name: (1R,2R)-1-(3,4-dimethoxyphenyl)-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 lignan, a member of oxolanes, a dimethoxybenzene 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)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC

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

InChI: InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26-,39+,40+,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 124.0 Ų
- LogP: 6.8