Molecule ID: 86583369

IUPAC Name: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-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 C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C.

SMILES: COC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](Oc4c5c(c(-c6ccc7c(c6)OCO7)c6cc(OC)c(OC)cc46)C(=O)OC5)O[C@@H]3CO)[C@H](OC)[C@H]2OC)[C@H](OC)[C@H]1OC

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

InChI: InChI=1S/C42H52O20/c1-47-15-27-35(50-4)38(53-7)42(59-27)60-28-16-55-41(37(52-6)36(28)51-5)62-34-26(13-43)58-40(32(45)31(34)44)61-33-20-12-24(49-3)23(48-2)11-19(20)29(30-21(33)14-54-39(30)46)18-8-9-22-25(10-18)57-17-56-22/h8-12,26-28,31-32,34-38,40-45H,13-17H2,1-7H3/t26-,27-,28-,31-,32-,34-,35+,36+,37-,38-,40+,41+,42+/m1/s1

Molecular Properties:
- Polar Surface Area: 225.0 Ų
- LogP: 0.9