Deacetoxycephalothin - ≥95% , CAS No.34691-02-6

CAS: 34691-02-6 Cat. No.: D1255210 Molecular Weight: 338.4 PubChem CID: 94457

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
• IUPAC Name: (6R,7R)-3-methyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: KCCXIEAFHKKZLW-ZWNOBZJWSA-N
• INCHI: 1S/C14H14N2O4S2/c1-7-6-22-13-10(12(18)16(13)11(7)14(19)20)15-9(17)5-8-3-2-4-21-8/h2-4,10,13H,5-6H2,1H3,(H,15,17)(H,19,20)/t10-,13-/m1/s1
• Isomeric SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O
• PubChem CID: 94457
• Molecular Weight: 338.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Cephems
• Direct Parent: Cephalosporins
• 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 Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - Heteroaromatic compound - Thiophene - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Dialkylthioether - Hemithioaminal - Thioether - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 338.400 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 338.039 Da
• Monoisotopic Mass: 338.039 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 563.000
• 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