sulbenicillin - Moligand™ , CAS No.41744-40-5

CAS: 41744-40-5 Cat. No.: S613750 Numero EC: 255-528-6 PubChem CID: 20055036

GRADE & PURITY Moligand™

Synonyms

Sulbenicillinum [INN-Latin] | Sulbenicilline [INN-French] | (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R,S)-2-phenyl-2-sulfoacetamido)-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2R

Storage

Room temperature

Specifications

Sinonimi

Sulbenicillinum [INN-Latin] | Sulbenicilline [INN-French] | (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-((R,S)-2-phenyl-2-sulfoacetamido)-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure | 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2R

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• InChIKey: JETQIUPBHQNHNZ-NJBDSQKTSA-N
• INCHI: 1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/t9-,10-,11+,14-/m1/s1
• Isomeri SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)S(=O)(=O)O)C(=O)O)C
• CAS alternativo: 41744-40-5
• PubChem CID: 20055036
• Termini MeSH: alpha-Sulfobenzylpenicillin, Disodium;Disodium alpha Sulfobenzylpenicillin;Disodium alpha-Sulfobenzylpenicillin;I.M., Kedacillin;Kedacillin I.M.;Sulbenicillin;Sulfobenzylpenicillin

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Penams Benzene and substituted derivatives Alkanesulfonic acids Thiazolidines Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids Azetidines Thiohemiaminal derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Penam - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary carboxylic acid amide - Thiazolidine - Alkanesulfonic acid - Azetidine - Carboxamide group - Lactam - Thioether - Carboximidic acid derivative - Carboximidic acid - Azacycle - Organoheterocyclic compound - Dialkylthioether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hemithioaminal - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 414.500 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 414.056 Da
• Monoisotopic Mass: 414.056 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 41744-40-5. InChIKey JETQIUPBHQNHNZ-NJBDSQKTSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.