Cefcanel Daloxate - ≥95% , CAS No.97275-40-6

CAS: 97275-40-6 Cat. No.: C1286079 PubChem CID: 179697

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Tipo de ação

INHIBITOR

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CC1=C(OC(=O)O1)COC(=O)C2=C(CSC3N2C(=O)C3NC(=O)C(C4=CC=CC=C4)OC(=O)C(C)N)CSC5=NN=C(S5)C
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (6R,7R)-7-[[(2R)-2-[(2S)-2-aminopropanoyl]oxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: AMMYEZPDRKXESR-XHSUIHOPSA-N
• INCHI: 1S/C27H27N5O9S3/c1-12(28)24(35)41-20(15-7-5-4-6-8-15)21(33)29-18-22(34)32-19(25(36)38-9-17-13(2)39-27(37)40-17)16(10-42-23(18)32)11-43-26-31-30-14(3)44-26/h4-8,12,18,20,23H,9-11,28H2,1-3H3,(H,29,33)/t12-,18+,20+,23+/m0/s1
• SMILES isoméricas: CC1=C(OC(=O)O1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)OC(=O)[C@H](C)N)CSC5=NN=C(S5)C
• CAS alternativo: 97275-40-6
• PubChem CID: 179697
• Termos de entrada MeSH: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl-7(O-(alanyl)mandelamido)-3-((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl-3-cephem-4-carboxylate hydrochloride;cefcanel daloxate;KY 109;KY-109

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Alanine and derivatives Phenylacetamides Benzyloxycarbonyls Alkylarylthioethers Dicarboxylic acids and derivatives Carbonic acid diesters 1,3-thiazines Thiadiazoles Tertiary carboxylic acid amides Heteroaromatic compounds Enoate esters Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Sulfenyl compounds Oxacyclic compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid ester - Alanine or derivatives - Phenylacetamide - Benzyloxycarbonyl - Alpha-amino acid or derivatives - Aryl thioether - Alkylarylthioether - Benzenoid - Dicarboxylic acid or derivatives - Carbonic acid diester - Monocyclic benzene moiety - Meta-thiazine - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Thiadiazole - Tertiary carboxylic acid amide - Azole - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azetidine - Amino acid or derivatives - Oxacycle - Azacycle - Dialkylthioether - Sulfenyl compound - Hemithioaminal - Thioether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
• 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

Propriedades químicas e físicas

• Peso molecular: 661.700 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 13
• Exact Mass: 661.097 Da
• Monoisotopic Mass: 661.097 Da
• Topological Polar Surface Area: 268.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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