Deganol , CAS No.54680103

CAS: 54680103 Cat. No.: D1044872 Fórmula: C₂₁H₂₁ClN₂O₈ Peso molecular: 464.900

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN(C)C1C2CC3C(C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O
• IUPAC Name: 7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• InChIKey: GUXHBMASAHGULD-UHFFFAOYSA-N
• INCHI: 1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-27,30,32H,5H2,1-2H3,(H2,23,31)
• Peso molecular: 464.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Tetracyclines

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Tetracyclines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracyclines
• Alternative Parents: Naphthols and derivatives 1-hydroxy-2-unsubstituted benzenoids Aralkylamines Cyclohexenones Aryl chlorides Vinylogous acids Tertiary alcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Enols Polyols Carboximidic acids Organopnictogen compounds Hydrocarbon derivatives Organochlorides Organic oxides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracycline - 1-naphthol - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Aryl chloride - Aryl halide - Benzenoid - Cyclic alcohol - Tertiary alcohol - Vinylogous acid - Cyclic ketone - Tertiary amine - Tertiary aliphatic amine - Secondary alcohol - Ketone - Polyol - Carboximidic acid - Carboximidic acid derivative - Enol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Alcohol - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.
• External Descriptors: Not available

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

Propiedades químicas y físicas

• Peso molecular: 464.900 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 2
• Exact Mass: 464.099 Da
• Monoisotopic Mass: 464.099 Da
• Topological Polar Surface Area: 182.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 961.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 5
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1