Molecule ID: 122391251

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a tetrasaccharide derivative that is beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl in which the reducing end hydroxy hydrogen has been replaced by a benzyl group. It is a tetrasaccharide derivative, a carbohydrate acid derivative and a glycoside.

SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OCc5ccccc5)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C30H44O21/c31-6-11-15(34)23(21(40)29(46-11)48-13-9-45-27(19(38)14(13)33)44-8-10-4-2-1-3-5-10)50-30-22(41)24(16(35)12(7-32)47-30)49-28-20(39)17(36)18(37)25(51-28)26(42)43/h1-5,11-25,27-41H,6-9H2,(H,42,43)/t11-,12-,13-,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+,24+,25+,27-,28-,29+,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 334.0 Ų
- LogP: -5.0