Molecule ID: 72715803

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

Description: The molecule is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 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 a methyl glycoside and an amino disaccharide.

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]2O)[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][Branch1][P][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][Ring1][N][=C][Branch1][C][C][O]

InChI: InChI=1S/C15H27NO9/c1-6-8(19)4-9(20)14(23-6)25-13-11(16-7(2)18)15(22-3)24-10(5-17)12(13)21/h6,8-15,17,19-21H,4-5H2,1-3H3,(H,16,18)/t6-,8+,9+,10-,11-,12+,13-,14+,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 147.0 Ų
- LogP: -2.2