Molecule ID: 134160287

IUPAC Name: N-[(2S,3R,4S,5R,6R)-2-[6-[6-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxyhexyldisulfanyl]hexoxy]-5-amino-4-hydroxy-6-methyloxan-3-yl]acetamide

Description: The molecule is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) 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: CC(O)=N[C@H]1[C@@H](OCCCCCCSSCCCCCCO[C@H]2O[C@H](C)[C@H](N)[C@H](O)[C@H]2N=C(C)O)O[C@H](C)[C@H](N)[C@@H]1O

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

InChI: InChI=1S/C28H54N4O8S2/c1-17-21(29)25(35)23(31-19(3)33)27(39-17)37-13-9-5-7-11-15-41-42-16-12-8-6-10-14-38-28-24(32-20(4)34)26(36)22(30)18(2)40-28/h17-18,21-28,35-36H,5-16,29-30H2,1-4H3,(H,31,33)(H,32,34)/t17-,18-,21+,22+,23-,24-,25+,26+,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 238.0 Ų
- LogP: -0.3