Bicyclomycin benzoate - ≥99% , CAS No.37134-40-0

CAS: 37134-40-0 Cat. No.: B334658 Formule: C₁₉H₂₂N₂O₈ Poids moléculaire: 406.39 PubChem CID: 91618023

GRADE & PURITY ≥99%

Synonyms

EX-A7651 | Q27286871 | FR 2054 | [(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate | UNII-Q13015IJTU | HY-101128 | FR2054 | BICYCLOMYCIN BENZOATE [MI] | Bicyclomycinbenzo

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Bicyclomycin benzoate is a polar metabolite first isolated from Streptomyces sapporonensis in 1972 with activity against Gram negative bacteria. The selective Gram negative profile of Bicyclomycin benzoate is rare among Streptomyces metabolites, and in an effort to overcome its poor in vivo absorption, the benzoate ester was prepared by reaction with the more exposed primary alcohol.

Specifications

Synonymes

EX-A7651 | Q27286871 | FR 2054 | [(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate | UNII-Q13015IJTU | HY-101128 | FR2054 | BICYCLOMYCIN BENZOATE [MI] | Bicyclomycinbenzo

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: CC(COC(=O)C1=CC=CC=C1)(C(C23C(=O)NC(C(=C)CCO2)(C(=O)N3)O)O)O
• IUPAC Name: [(2S,3S)-2,3-dihydroxy-3-[(1S,6R)-6-hydroxy-5-methylidene-8,10-dioxo-2-oxa-7,9-diazabicyclo[4.2.2]decan-1-yl]-2-methylpropyl] benzoate
• InChIKey: YYGLCPHONATYBU-FZDIXFNVSA-N
• INCHI: 1S/C19H22N2O8/c1-11-8-9-29-19(16(25)20-18(11,27)15(24)21-19)14(23)17(2,26)10-28-13(22)12-6-4-3-5-7-12/h3-7,14,23,26-27H,1,8-10H2,2H3,(H,20,25)(H,21,24)/t14-,17-,18+,19-/m0/s1
• Isomères SMILES: C[C@](COC(=O)C1=CC=CC=C1)([C@@H]([C@@]23C(=O)N[C@@](C(=C)CCO2)(C(=O)N3)O)O)O
• RTECS: DT7470000
• PubChem CID: 91618023
• Poids moléculaire: 406.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Alpha amino acids and derivatives Benzoyl derivatives 2,5-dioxopiperazines Tertiary alcohols Secondary carboxylic acid amides Secondary alcohols Lactams Carboxylic acid esters 1,2-diols Oxacyclic compounds Azacyclic compounds Alkanolamines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzoate ester - Dioxopiperazine - Benzoyl - 2,5-dioxopiperazine - 1,4-diazinane - Piperazine - Tertiary alcohol - Carboxylic acid ester - 1,2-diol - Lactam - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Oxacycle - Azacycle - Carboxylic acid derivative - Alkanolamine - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Propriétés chimiques et physiques

• Solubilité: Soluble in ethanol, methanol, DMF, DMSO, and water (Partial).
• Sensibilité: Moisture sensitive.
• Poids moléculaire: 406.400 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 406.138 Da
• Monoisotopic Mass: 406.138 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 721.000
• 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