Molecule ID: 86583367

IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one

Description: The molecule is a member of the class of cleistanthins that is cleistanthin A in which the hydroxy group at position 4 of the glucoside moiety has been converted to the corresponding 2,3-di-O-methyl-beta-D-xylopyranoside. It is a member of cleistanthins and a disaccharide derivative. It derives from a cleistanthin B.

SMILES: COc1cc2c(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](OC)[C@H]4OC)[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3

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

InChI: InChI=1S/C34H38O16/c1-40-20-8-15-16(9-21(20)41-2)28(17-11-44-32(39)25(17)24(15)14-5-6-19-22(7-14)47-13-46-19)49-33-27(38)26(37)30(23(10-35)48-33)50-34-31(43-4)29(42-3)18(36)12-45-34/h5-9,18,23,26-27,29-31,33-38H,10-13H2,1-4H3/t18-,23-,26-,27-,29+,30-,31-,33+,34+/m1/s1

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: 0.8