Molecule ID: 70698367

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.

SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](COS(=O)(=O)O)OC(O)[C@@H]3N=C(C)O)[C@@H]2O)(C(=O)O)C[C@@H]1O

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

InChI: InChI=1S/C25H42N2O22S/c1-7(30)26-13-9(32)3-25(24(39)40,48-20(13)15(34)10(33)4-28)49-21-16(35)11(5-29)46-23(18(21)37)47-19-14(27-8(2)31)22(38)45-12(17(19)36)6-44-50(41,42)43/h9-23,28-29,32-38H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,39,40)(H,41,42,43)/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1

Molecular Properties:
- Polar Surface Area: 396.0 Ų
- LogP: -7.6