Molecule ID: 72715851

IUPAC Name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-4-[(2S,3S,5S,6R)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

Description: The molecule is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.

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

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

InChI: InChI=1S/C16H29NO9/c1-7-9(20)5-10(22-3)15(24-7)26-14-12(17-8(2)19)16(23-4)25-11(6-18)13(14)21/h7,9-16,18,20-21H,5-6H2,1-4H3,(H,17,19)/t7-,9+,10+,11-,12-,13+,14-,15+,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 136.0 Ų
- LogP: -1.6