N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Base Information

• Chemical Name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• CAS No.: 110101-22-9
• Molecular Formula: C22H38 N2 O16
• Molecular Weight: 586.54
• DSSTox Substance ID: DTXSID80149143
• Wikidata: Q83014834
• Mol file: 110101-22-9.mol

Synonyms:desialylated human Cad antigenic determinant;DS-Cad;O-(2-acetamido-2-deoxygalactopyranosyl)(1-4)-O-galactopyranosyl(1-3)-2-acetamido-2-deoxygalactopyranose

Chemical Property of N-[(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2-dihydroxy-6-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1091.6°C at 760 mmHg
• Flash Point: 614°C
• PSA: 301.24000
• Density: 1.6g/cm³
• LogP: -5.76220
• XLogP3: -6.6
• Hydrogen Bond Donor Count: 11
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 13
• Exact Mass: 586.22213313
• Heavy Atom Count: 40
• Complexity: 837

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1C(C(C(OC1OC(C(CO)O)C(C(C=O)NC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O)O
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO)O)O