7-Phenyl acetamido-3-hydroxy-3-cephem-4-carboxylic acid diphenylmethyl ester - ≥98% , CAS No.54639-48-4

CAS: 54639-48-4 Cat. No.: P334763 Molecular Weight: 500.58 EC Number: 611-177-4 PubChem CID: 54721268

GRADE & PURITY ≥98%

Synonyms

Diphenylmethyl (6R,7R)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | EC 611-177-4 | Benzhydryl(6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | 3(6R,7R)-Hydrox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Diphenylmethyl (6R, 7R)-3-hydroxy-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | EC 611-177-4 | Benzhydryl(6R, 7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | 3(6R, 7R)-Hydrox

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504771385
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771385
• Canonical Smiles: C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O
• IUPAC Name: benzhydryl (6R,7R)-3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• InChIKey: HJINVAQLVZRFTL-YIXXDRMTSA-N
• INCHI: 1S/C28H24N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,23,25,27,31H,16-17H2,(H,29,32)/t23-,27-/m1/s1
• Isomeric SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O
• PubChem CID: 54721268
• Molecular Weight: 500.58

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 Diphenylmethanes Phenylacetamides Benzyloxycarbonyls 1,3-thiazines Vinylogous acids Tertiary carboxylic acid amides Enoate esters Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Azacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cephalosporin - N-acyl-alpha amino acid or derivatives - Diphenylmethane - Alpha-amino acid or derivatives - Phenylacetamide - Benzyloxycarbonyl - Benzenoid - Meta-thiazine - Monocyclic benzene moiety - Vinylogous acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Tertiary carboxylic acid amide - Carboxylic acid ester - Secondary carboxylic acid amide - Azetidine - Carboxamide group - Azacycle - Carboxylic acid derivative - Dialkylthioether - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

• Refractive Index: n20D1.71 (Predicted)
• Boil Point(°C): ~777.1° C at 760 mmHg
• Molecular Weight: 500.600 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 500.141 Da
• Monoisotopic Mass: 500.141 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 840.000
• 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