Ticarcillin-clavulanic acid , CAS No.86482-18-0

CAS: 86482-18-0 Cat. No.: T929372 PubChem CID: 6437075

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C.C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: XWMVMWTVLSLJGY-FAJPTIRJSA-N
• INCHI: 1S/C15H16N2O6S2.C8H9NO5/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);1,6-7,10H,2-3H2,(H,12,13)/b;4-1-/t7-,8-,9+,12-;6-,7-/m11/s1
• Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C.C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O
• Alternate CAS: 86482-18-0
• PubChem CID: 6437075
• MeSH Entry Terms: BRL 28500;BRL-28500;ticarcillin-clavulanic acid;Timentin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: Penicillins N-acyl-alpha amino acids and derivatives Clavams 1,4-oxazepines Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Thiophenes Thiazolidines Tertiary carboxylic acid amides Oxazolidines Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Oxacyclic compounds Carboxylic acids Dialkylthioethers Thiohemiaminal derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Primary alcohols
• Molecular Framework: Not available
• Substituents: Alpha-dipeptide - Penicillin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Penam - Clavam - Para-oxazepine - 1,3-dicarbonyl compound - Dicarboxylic acid or derivatives - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Oxazolidine - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Azetidine - Carboxamide group - Lactam - Oxacycle - Carboxylic acid - Azacycle - Organoheterocyclic compound - Dialkylthioether - Hemithioaminal - Thioether - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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: 583.600 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 583.093 Da
• Monoisotopic Mass: 583.093 Da
• Topological Polar Surface Area: 265.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 963.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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: 2

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