Decarbamylcefoxitin , CAS No.54333-94-7

CAS: 54333-94-7 Cat. No.: D971665 Fórmula: C₁₅H₁₆N₂O₆S₂ Peso molecular: 384.43 PubChem CID: 23620315

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1(C2N(C1=O)C(=C(CS2)CO)C(=O)O)NC(=O)CC3=CC=CS3
• IUPAC Name: (6R,7S)-3-(hydroxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: ZTFUMAYWSRFLRO-CABCVRRESA-N
• INCHI: 1S/C15H16N2O6S2/c1-23-15(16-10(19)5-9-3-2-4-24-9)13(22)17-11(12(20)21)8(6-18)7-25-14(15)17/h2-4,14,18H,5-7H2,1H3,(H,16,19)(H,20,21)/t14-,15+/m1/s1
• Isómeros SMILES: CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)CO)C(=O)O)NC(=O)CC3=CC=CS3
• PubChem CID: 23620315
• Peso molecular: 384.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Beta lactams
        • Level5 Cephems
          • Level6 Cephalosporins
            • Level7 Cephamycins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems - Cephalosporins
• Direct Parent: Cephamycins
• Alternative Parents: N-acyl-alpha amino acids and derivatives 1,3-thiazines Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Monocarboxylic acids and derivatives Carbonyl compounds Organonitrogen compounds Hydrocarbon derivatives Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephamycin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Dialkylthioether - Hemithioaminal - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cephamycins. These are compounds containing a the cephalosporin (oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid) nucleus, with an alkyloxy group attached to the C6 carbon atom.
• 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: 384.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 384.045 Da
• Monoisotopic Mass: 384.045 Da
• Topological Polar Surface Area: 170.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 640.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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