Molecule ID: 46224585

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

Description: The molecule is an amino disaccharide consisting of an N-acetylglucosamine having an N-acetyl-9-O-acetylneuraminic acid attached via an alpha-(2->6)-linkage. It has a role as an epitope.

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

InChI: InChI=1S/C21H34N2O15/c1-7(24)22-13-10(27)4-21(20(33)34,38-18(13)15(29)11(28)5-35-9(3)26)36-6-12-16(30)17(31)14(19(32)37-12)23-8(2)25/h10-19,27-32H,4-6H2,1-3H3,(H,22,24)(H,23,25)(H,33,34)/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19?,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 271.0 Ų
- LogP: -5.0