Cefuracetime , CAS No.39685-31-9

CAS: 39685-31-9 Cat. No.: C1303267 분자식: C₁₇H₁₇N₃O₈S 분자량: 423.4 PubChem CID: 9571078

Storage

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

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

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

배송

Ice chest + Ice pads

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이름과 식별자

• 정식 스마일: 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
• 이성체 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
• 분자량: 423.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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