Molecule ID: 70678696

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-3-acetamido-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

Description: The molecule is an amino trisaccharide consisting of a 9-deoxy-9-acetamido-N-acetyl-alpha-neuraminyl residue attached to the galactose residue of N-acetyllactosamine via an alpha-(2->6)-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C27H45N3O19/c1-8(32)28-5-12(36)17(37)23-15(29-9(2)33)11(35)4-27(49-23,26(43)44)45-7-14-18(38)20(40)21(41)25(47-14)48-22-13(6-31)46-24(42)16(19(22)39)30-10(3)34/h11-25,31,35-42H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,30,34)(H,43,44)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 353.0 Ų
- LogP: -7.8