Deacetylcefotaxime lactone , CAS No.66340-33-8

CAS: 66340-33-8 Cat. No.: D1228692 Peso molecular: 395.41 PubChem CID: 13080558

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C4=C(COC4=O)CS3
• IUPAC Name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5R)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]-2-methoxyiminoacetamide
• InChIKey: MCSWUKXFFGUOQE-GHXIOONMSA-N
• INCHI: 1S/C14H13N5O5S2/c1-23-18-7(6-4-26-14(15)16-6)10(20)17-8-11(21)19-9-5(2-24-13(9)22)3-25-12(8)19/h4,8,12H,2-3H2,1H3,(H2,15,16)(H,17,20)/b18-7-/t8-,12-/m1/s1
• Isómeros SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C4=C(COC4=O)CS3
• PubChem CID: 13080558
• Peso molecular: 395.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Cyclic peptides
• Alternative Parents: N-acyl-alpha amino acids and derivatives Cephems 2,4-disubstituted thiazoles 1,3-thiazines 2-amino-1,3-thiazoles Butenolides Tertiary carboxylic acid amides Enoate esters Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Lactones Thiohemiaminal derivatives Dialkylthioethers Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Primary amines Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cyclic alpha peptide - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Cephem - 2,4-disubstituted 1,3-thiazole - Meta-thiazine - 2-furanone - 1,3-thiazol-2-amine - Heteroaromatic compound - Dihydrofuran - Beta-lactam - Azole - Tertiary carboxylic acid amide - Thiazole - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary carboxylic acid amide - Azetidine - Amino acid or derivatives - Carboxylic acid ester - Carboxamide group - Lactam - Lactone - Azacycle - Monocarboxylic acid or derivatives - Oxacycle - Thioether - Hemithioaminal - Dialkylthioether - Organoheterocyclic compound - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
• 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: 395.400 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 395.036 Da
• Monoisotopic Mass: 395.036 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 741.000
• 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