Deganol , CAS No.54680103

CAS: 54680103 Cat. No.: D1044872 分子式: C₂₁H₂₁ClN₂O₈ 分子量: 464.900

Storage

Room temperature

仕様

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

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)

分子量

464.900

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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