Molecule ID: 134160284

IUPAC Name: (2R,4aR,6R,7R,8R,8aS)-6-[6-[6-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-carboxy-7-hydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]hexyldisulfanyl]hexoxy]-8-[(2R,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-4-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-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 [2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyl-(1->4)-[beta-D-galactofuranosyl-(1->3)]-2-acetamido-2-deoxy-alpha-D-galactosyl-(1->3)-4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy branched tetrasaccharide 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](O[C@@H]2[C@H](O[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](N=C(C)O)[C@@H](O[C@@H]3[C@@H](O)[C@H](OCCCCCCSSCCCCCCO[C@@H]4O[C@@H]5CO[C@@](C)(C(=O)O)O[C@@H]5[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](C)[C@H](N)[C@H](O)[C@H]6N=C(C)O)[C@H](O[C@@H]6O[C@@H]([C@H](O)CO)[C@H](O)[C@H]6O)[C@H]5N=C(C)O)[C@H]4O)O[C@@H]4CO[C@@](C)(C(=O)O)O[C@H]34)O[C@@H]2CO)O[C@H](C)[C@H](N)[C@@H]1O

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

InChI: InChI=1S/C74H124N6O42S2/c1-27-39(75)45(91)41(77-29(3)85)63(107-27)115-55-35(23-83)109-65(43(79-31(5)87)59(55)117-69-49(95)47(93)53(113-69)33(89)21-81)119-61-51(97)67(111-37-25-105-73(7,71(99)100)121-57(37)61)103-17-13-9-11-15-19-123-124-20-16-12-10-14-18-104-68-52(98)62(58-38(112-68)26-106-74(8,122-58)72(101)102)120-66-44(80-32(6)88)60(118-70-50(96)48(94)54(114-70)34(90)22-82)56(36(24-84)110-66)116-64-42(78-30(4)86)46(92)40(76)28(2)108-64/h27-28,33-70,81-84,89-98H,9-26,75-76H2,1-8H3,(H,77,85)(H,78,86)(H,79,87)(H,80,88)(H,99,100)(H,101,102)/t27-,28-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,73-,74-/m1/s1

Molecular Properties:
- Polar Surface Area: 762.0 Ų
- LogP: -15.1