Valnemulin HCl - ≥95% , CAS No.133868-46-9

CAS: 133868-46-9 Cat. No.: V129592 Fórmula: C₃₁H₅₂N₂O₅S·HCl Peso molecular: 601.28 Número EC: 685-606-9 PubChem CID: 60195218

GRADE & PURITY ≥95%

Synonyms

DTXSID30158407 | Acetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, hydrochloride (1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Valnemulin HCl is a broad-spectrum bacteriostatic agent inhibiting protein synthesis in bacteria by binding to the peptidyl transferase component of the 50S subunit of ribosomes.
An antibiotic for gastrointestinal disorders, which works by being a protein synthesis inhibitor

Specifications

Sinónimos

DTXSID30158407 | Acetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, hydrochloride (1

Especificaciones y pureza

≥95%

Mecanismos bioquímicos y fisiológicos

Valnemulin hydrochloride is a salt derived from valnemulin, and is a broad spectrum antibiotic used to control gastrointestinal infections. Valnemulin inhibits protein synthesis by binding to domain V of 23S RNA. Valnemulin targets primarily bacteria of t

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.

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureza

≥95%

Nombres e identificadores

Pubchem Sid

528772846

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528772846

Sonrisas canónicas

CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)C.Cl

IUPAC Name

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-methylpropan-2-yl]sulfanylacetate;hydrochloride

InChIKey

MFBPRQKHDIVLOJ-AFFLPQGKSA-N

INCHI

1S/C31H52N2O5S.ClH/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31;/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37);1H/t19-,20+,22-,24-,25+,26+,29-,30+,31+;/m1./s1

Isómeros SMILES

C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC(C)(C)CNC(=O)[C@@H](C(C)C)N)C.Cl

PubChem CID

60195218

Peso molecular

601.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Diterpenoids
        • Level5 Mutilane diterpenoids
          • Level6 Mutilin derivatives
            • Level7 Pleuromutilin and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Mutilane diterpenoids - Mutilin derivatives
• Direct Parent: Pleuromutilin and derivatives
• Alternative Parents: Valine and derivatives Alpha amino acid amides N-acyl amines Secondary carboxylic acid amides Secondary alcohols Ketones Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organopnictogen compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Pleuromutilin - Valine or derivatives - Alpha-amino acid amide - Alpha-amino acid or derivatives - Fatty amide - Fatty acyl - N-acyl-amine - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Ketone - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Dialkylthioether - Monocarboxylic acid or derivatives - Sulfenyl compound - Thioether - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Alcohol - Organic oxide - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Primary amine - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pleuromutilin and derivatives. These are mutilins with a hydroxyacetate derivative attached to the C8 carbon atom of the cyclopenta[8]annulene moiety.
• 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

Objetivos asociados (no humanos)

Pasteurella multocida (1166 Activities)

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Staphylococcus aureus (210822 Activities)

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Staphylococcus epidermidis (22802 Activities)

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Escherichia coli (133304 Activities)

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Enterococcus faecium (13803 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO 100 mg/mL Water 100 mg/mL Ethanol 100 mg/mL
• Peso molecular: 601.300 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 600.336 Da
• Monoisotopic Mass: 600.336 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 969.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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: 2

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