cefteram - Moligand™ , CAS No.82547-58-8

CAS: 82547-58-8 Cat. No.: C608461 Molecular Weight: 479.49 PubChem CID: 6537431

GRADE & PURITY Moligand™

Synonyms

Cefteramum | UNII-74CQ4Q3N63 | Cefteram (INN) | Cefteram, Antibiotic for Culture Media Use Only | (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbo

Storage

Room temperature

Specifications

Synonyms

Cefteramum | UNII-74CQ4Q3N63 | Cefteram (INN) | Cefteram, Antibiotic for Culture Media Use Only | (6R, 7R)-7-[[(2Z)-2-(2-amino-1, 3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbo

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CC1=NN(N=N1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)O
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5-methyltetrazol-2-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• InChIKey: XSPUSVIQHBDITA-RKYNPMAHSA-N
• INCHI: 1S/C16H17N9O5S2/c1-6-20-23-24(21-6)3-7-4-31-14-10(13(27)25(14)11(7)15(28)29)19-12(26)9(22-30-2)8-5-32-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,26)(H,28,29)/b22-9-/t10-,14-/m1/s1
• Isomeric SMILES: CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O
• PubChem CID: 6537431
• Molecular Weight: 479.49

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 2,4-disubstituted thiazoles 1,3-thiazines 2-amino-1,3-thiazoles Tetrazoles Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Carbonyl compounds Primary amines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - 1,3-thiazol-2-amine - Heteroaromatic compound - Azole - Tertiary carboxylic acid amide - Tetrazole - Thiazole - Amino acid - Amino acid or derivatives - Carboxamide group - Azetidine - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Dialkylthioether - Hemithioaminal - Thioether - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen 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: 479.500 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 479.079 Da
• Monoisotopic Mass: 479.079 Da
• Topological Polar Surface Area: 244.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 871.000
• 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