Cefuroxime axetil, (E)- , CAS No.97232-96-7

CAS: 97232-96-7 Cat. No.: C1357603 분자식: C₂₀H₂₂N₄O₁₀S 분자량: 510.5

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Specifications

보관 조건

Room temperature

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이름과 식별자

• 정식 스마일: CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N/OC)/C3=CC=CO3)COC(=O)N
• IUPAC Name: 1-acetyloxyethyl (6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: KEJCWVGMRLCZQQ-DJMWJSSGSA-N
• INCHI: 1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/b23-13+/t10?,14-,18-/m1/s1
• 분자량: 510.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephalosporin 3'-carbamates
• Alternative Parents: N-acyl-alpha amino acids and derivatives Acylals 1,3-thiazines Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Carbamate esters Enoate esters Furans Heteroaromatic compounds Azetidines Secondary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Thiohemiaminal derivatives Dialkylthioethers Acetals Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin 3'-carbamate - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Acylal - Meta-thiazine - Dicarboxylic acid or derivatives - Furan - Heteroaromatic compound - Tertiary carboxylic acid amide - Carbamic acid ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Azetidine - Carboxamide group - Carboxylic acid ester - Carbonic acid derivative - Secondary carboxylic acid amide - Carboxylic acid derivative - Acetal - Oxacycle - Thioether - Hemithioaminal - Azacycle - Dialkylthioether - 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'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.
• 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: 510.500 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 12
• Exact Mass: 510.106 Da
• Monoisotopic Mass: 510.106 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 968.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1