4-Nitrophenyl beta-D-cellotrioside , CAS No.106927-48-4

CAS: 106927-48-4 Cat. No.: N988942 Molecular Weight: 625.53 PubChem CID: 4101626

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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.

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• IUPAC Name: 2-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChIKey: BETIRLUWOMCBBJ-UHFFFAOYSA-N
• INCHI: 1S/C24H35NO18/c26-5-10-13(29)14(30)17(33)23(39-10)42-21-12(7-28)41-24(19(35)16(21)32)43-20-11(6-27)40-22(18(34)15(20)31)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• PubChem CID: 4101626
• Molecular Weight: 625.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligosaccharides
• Alternative Parents: Phenolic glycosides O-glycosyl compounds Nitrobenzenes Phenoxy compounds Phenol ethers Nitroaromatic compounds Oxanes Secondary alcohols Propargyl-type 1,3-dipolar organic compounds Acetals Polyols Oxacyclic compounds Organic oxoazanium compounds Organic salts Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Oligosaccharide - Phenolic glycoside - Glycosyl compound - O-glycosyl compound - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Monocyclic benzene moiety - Oxane - Benzenoid - C-nitro compound - Organic nitro compound - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Polyol - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organopnictogen compound - Organic oxide - Primary alcohol - Hydrocarbon derivative - Organic zwitterion - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
• External Descriptors: a p-nitrophenyl-modified glycoside - a β-D glucoside

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: 625.500 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 9
• Exact Mass: 625.185 Da
• Monoisotopic Mass: 625.185 Da
• Topological Polar Surface Area: 304.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 889.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 15
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1