Molecule ID: 56927729

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

Description: The molecule is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.

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

InChI: InChI=1S/C17H30N2O11/c1-6(22)18-10-14(26)12(24)8(4-20)29-17(10)30-15-11(19-7(2)23)16(27-3)28-9(5-21)13(15)25/h8-17,20-21,24-26H,4-5H2,1-3H3,(H,18,22)(H,19,23)/t8-,9-,10-,11-,12+,13+,14-,15-,16+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 196.0 Ų
- LogP: -3.6