Cefuracetime , CAS No.39685-31-9

CAS: 39685-31-9 Cat. No.: C1303267 Molecular Weight: 423.4 PubChem CID: 9571078

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CC=CO3)SC1)C(=O)O
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: YBHZVPYSEUQIII-DYJQDLSISA-N
• INCHI: 1S/C17H17N3O8S/c1-8(21)28-6-9-7-29-16-12(15(23)20(16)13(9)17(24)25)18-14(22)11(19-26-2)10-4-3-5-27-10/h3-5,12,16H,6-7H2,1-2H3,(H,18,22)(H,24,25)/b19-11-/t12-,16-/m1/s1
• Isomeric SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CC=CO3)SC1)C(=O)O
• PubChem CID: 9571078
• Molecular Weight: 423.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins
            • Level7 Cephalosporin 3'-esters

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephalosporin 3'-esters
• Alternative Parents: N-acyl-alpha amino acids and derivatives 1,3-thiazines Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Furans Heteroaromatic compounds Azetidines Carboxylic acid esters Secondary carboxylic acid amides Oxacyclic compounds Thiohemiaminal derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin 3'-ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - Dicarboxylic acid or derivatives - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Thioether - Hemithioaminal - Dialkylthioether - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position.
• 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

Chemical and Physical Properties

• Molecular Weight: 423.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 423.074 Da
• Monoisotopic Mass: 423.074 Da
• Topological Polar Surface Area: 173.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 796.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1