Molecule ID: 134160286

IUPAC Name: (2S,3R,4S,5R,6S)-6-[6-[6-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyhexyldisulfanyl]hexoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy 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: O=C(O)[C@H]1O[C@H](OCCCCCCSSCCCCCCO[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C24H42O14S2/c25-13-15(27)19(21(31)32)37-23(17(13)29)35-9-5-1-3-7-11-39-40-12-8-4-2-6-10-36-24-18(30)14(26)16(28)20(38-24)22(33)34/h13-20,23-30H,1-12H2,(H,31,32)(H,33,34)/t13-,14-,15+,16+,17+,18+,19-,20-,23-,24-/m0/s1

Molecular Properties:
- Polar Surface Area: 284.0 Ų
- LogP: -0.3