Molecule ID: 134160288

IUPAC Name: (2R,4aR,6R,7R,8R,8aR)-6-[6-[6-[[(2R,4aR,6R,7R,8R,8aR)-2-carboxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyldisulfanyl]hexoxy]-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

Description: The molecule is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.

SMILES: C[C@@]1(C(=O)O)OC[C@H]2O[C@@H](OCCCCCCSSCCCCCCO[C@@H]3O[C@@H]4CO[C@@](C)(C(=O)O)O[C@@H]4[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O1

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

InChI: InChI=1S/C30H50O16S2/c1-29(27(35)36)41-15-17-23(45-29)19(31)21(33)25(43-17)39-11-7-3-5-9-13-47-48-14-10-6-4-8-12-40-26-22(34)20(32)24-18(44-26)16-42-30(2,46-24)28(37)38/h17-26,31-34H,3-16H2,1-2H3,(H,35,36)(H,37,38)/t17-,18-,19-,20-,21-,22-,23+,24+,25-,26-,29-,30-/m1/s1

Molecular Properties:
- Polar Surface Area: 280.0 Ų
- LogP: -0.4