Clomocycline - ≥95% , CAS No.1181-54-0

CAS: 1181-54-0 Cat. No.: C1049162 Fórmula: C₂₃H₂₅ClN₂O₉ Peso molecular: 508.91 PubChem CID: 54680675

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O
• IUPAC Name: (4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-(hydroxymethyl)-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
• InChIKey: BXTHDFJCJQJHKD-KMVLDZISSA-N
• INCHI: 1S/C23H25ClN2O9/c1-22(34)8-6-9-16(26(2)3)18(30)14(21(33)25-7-27)20(32)23(9,35)19(31)12(8)17(29)13-11(28)5-4-10(24)15(13)22/h4-5,8-9,16,27-29,32,34-35H,6-7H2,1-3H3,(H,25,33)/t8-,9-,16-,22-,23-/m0/s1
• Isómeros SMILES: C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)NCO)N(C)C)O
• PubChem CID: 54680675
• Peso molecular: 508.91

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: Anthracenecarboxylic acids and derivatives Naphthols and derivatives Cyclohexenones Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Tertiary alcohols Trialkylamines Secondary carboxylic acid amides Cyclic alcohols and derivatives Amino acids and derivatives Polyols Enols Alkanolamines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetracycline - Anthracene carboxylic acid or derivatives - 1-naphthol - Naphthalene - 1-hydroxy-2-unsubstituted benzenoid - Cyclohexenone - Aralkylamine - Benzenoid - Aryl halide - Aryl chloride - Vinylogous acid - Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ketone - Carboxamide group - Amino acid or derivatives - Polyol - Enol - Carboxylic acid derivative - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alcohol - 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: 508.900 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 508.125 Da
• Monoisotopic Mass: 508.125 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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