Molecule ID: 86583368

IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-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 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative.

SMILES: COC[C@H]1O[C@@H](Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)[C@H](OC)[C@H]1OC

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

InChI: InChI=1S/C29H30O11/c1-31-12-22-26(34-4)27(35-5)29(39-22)40-25-16-10-20(33-3)19(32-2)9-15(16)23(24-17(25)11-36-28(24)30)14-6-7-18-21(8-14)38-13-37-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: 3.5