Molecule ID: 72715853

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

Description: The molecule is an amino disaccharide consisting of 6-O-methyl-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: COC[C@H]1O[C@@H](OC)[C@H](N=C(C)O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O

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

InChI: InChI=1S/C17H31NO9/c1-8-10(20)6-11(23-4)16(25-8)27-15-13(18-9(2)19)17(24-5)26-12(7-22-3)14(15)21/h8,10-17,20-21H,6-7H2,1-5H3,(H,18,19)/t8-,10+,11+,12-,13-,14+,15-,16+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 125.0 Ų
- LogP: -1.7