Benzyl 2-acetamido-2-deoxy-3-O-β-D- galactopyranosyl-α-D-galactopyranoside - ≥97% , CAS No.3554-96-9

CAS: 3554-96-9 Cat. No.: B120950 Molecular Weight: 473.47 PubChem CID: 5288344

GRADE & PURITY ≥97%

Synonyms

Benzyl 2-acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-a-D-galactopyranoside | Benzyl 2-acetamido-2-deoxy-3-O-(B-D-galactopyranosyl)A-D-galactopyranoside | Benzyl 2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl) alpha-D-galactopyranoside | Benzyl 2-acetam

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Benzyl 2-acetamido-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside is a benzyl derivative of 2-acetamido-2-deoxy-3-O-β-D-galactopyranosyl-α-D-galactopyranoside, the determinant of Lewis lec antigen.

Specifications

Synonyms

Benzyl 2-acetamido-2-deoxy-3-O-(b-D-galactopyranosyl)-a-D-galactopyranoside | Benzyl 2-acetamido-2-deoxy-3-O-(B-D-galactopyranosyl)A-D-galactopyranoside | Benzyl 2-Acetamido-2-deoxy-3-O-(beta-D-galactopyranosyl) alpha-D-galactopyranoside | Benzyl 2-acetam

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1C(C(C(OC1OCC2=CC=CC=C2)CO)O)OC3C(C(C(C(O3)CO)O)O)O
• IUPAC Name: N-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• InChIKey: MYDRTQFLXCNCAG-YOADDMFFSA-N
• INCHI: 1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18-,19-,20+,21+/m1/s1
• Isomeric SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
• WGK Germany: 3
• PubChem CID: 5288344
• Molecular Weight: 473.47

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Aminosaccharides
          • Level6 N-acyl-alpha-hexosamines

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Aminosaccharides
• Direct Parent: N-acyl-alpha-hexosamines
• Alternative Parents: Disaccharides O-glycosyl compounds Benzene and substituted derivatives Oxanes Acetamides Secondary carboxylic acid amides Secondary alcohols Acetals Polyols Oxacyclic compounds Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organopnictogen compounds Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha-hexosamine - Disaccharide - Glycosyl compound - O-glycosyl compound - Monocyclic benzene moiety - Benzenoid - Oxane - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Primary alcohol - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.
• External Descriptors: amino disaccharide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 473.500 g/mol
• XLogP3: -2.300
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 473.19 Da
• Monoisotopic Mass: 473.19 Da
• Topological Polar Surface Area: 187.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 619.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1