(+)-Validoxylamine-A , CAS No.82309-75-9

CAS: 82309-75-9 Cat. No.: V1222777 Molecular Weight: 335.35

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)O)CO
• IUPAC Name: 4-(hydroxymethyl)-6-[[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino]cyclohex-4-ene-1,2,3-triol
• InChIKey: YCJYNBLLJHFIIW-UHFFFAOYSA-N
• INCHI: 1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2
• Molecular Weight: 335.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Cyclic alcohols and derivatives
          • Level6 Cyclitols and derivatives
            • Level7 Aminocyclitols and derivatives
              • Level8 Aminocyclitols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Cyclic alcohols and derivatives - Cyclitols and derivatives - Aminocyclitols and derivatives
• Direct Parent: Aminocyclitols
• Alternative Parents: Cyclohexylamines Cyclohexanols 1,2-aminoalcohols Polyols Dialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Aminocyclitol - Cyclohexylamine - Cyclohexanol - Secondary alcohol - 1,2-aminoalcohol - Secondary amine - Polyol - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organonitrogen compound - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminocyclitols. These are cyclitols with at least one hydroxyl group replace by an amino group.
• External Descriptors: a small molecule

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: 335.350 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 335.158 Da
• Monoisotopic Mass: 335.158 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 9
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1