Molecule ID: 5289369

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is alpha-Neup5Ac-(2->6)-D-Galp in which the anomeric configuration of the reducing-end D-galactose residue is beta. It has a role as an epitope.

SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](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][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][O][O]

InChI: InChI=1S/C17H29NO14/c1-5(20)18-9-6(21)2-17(16(28)29,32-14(9)10(23)7(22)3-19)30-4-8-11(24)12(25)13(26)15(27)31-8/h6-15,19,21-27H,2-4H2,1H3,(H,18,20)(H,28,29)/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 256.0 Ų
- LogP: -5.6