Rocuronium Bromide - ≥98% , CAS No.119302-91-9

CAS: 119302-91-9 Cat. No.: R129955 Fórmula: C₃₂H₅₃BrN₂O₄ Peso molecular: 609.68 Número EC: 601-597-6 PubChem CID: 441351

GRADE & PURITY ≥98%

Synonyms

org9426 | Org-9426 | ROCURONIUM BROMIDE (USP MONOGRAPH) | ROCURONIUM BROMIDE [MI] | 1-((2S,3S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidinium bromide | NSC773

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Rocuronium Bromide is an aminosteroid non-depolarizing neuromuscular blocker or muscle relaxant.
A non-depolarizing neuromuscular blocker used in anesthesia to help insert breathing tubes.

Specifications

Sinónimos

org9426 | Org-9426 | ROCURONIUM BROMIDE (USP MONOGRAPH) | ROCURONIUM BROMIDE [MI] | 1-((2S,3S,8R,9S,10S,13S,14S,16S,17R)-17-acetoxy-3-hydroxy-10,13-dimethyl-2-morpholinohexadecahydro-1H-cyclopenta[a]phenanthren-16-yl)-1-allylpyrrolidinium bromide | NSC773

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Rocuronium Bromide is an aminosteroid non-depolarizing neuromuscular blocker and muscle relaxant.Potent, reversible acetycholine receptor antagonist (IC 50 values are 22.5 and 33.5 nM at AChRγ and AChRε respectively). Neuromuscular nondepolarizing agent.

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

≥98%

Nombres e identificadores

• Pubchem Sid: 528774649
• Sonrisas canónicas: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide
• InChIKey: OYTJKRAYGYRUJK-FMCCZJBLSA-M
• INCHI: 1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
• Isómeros SMILES: CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOCC5)C)C)[N+]6(CCCC6)CC=C.[Br-]
• CAS alternativo: 143558-00-3
• PubChem CID: 441351
• Peso molecular: 609.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androgens and derivatives 3-alpha-hydroxysteroids N-alkylpyrrolidines Morpholines Tetraalkylammonium salts Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic bromide salts Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - Androgen-skeleton - Androstane-skeleton - 3-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Morpholine - Oxazinane - N-alkylpyrrolidine - Cyclic alcohol - Tetraalkylammonium salt - Pyrrolidine - Quaternary ammonium salt - 1,2-aminoalcohol - Amino acid or derivatives - Carboxylic acid ester - Secondary alcohol - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organic salt - Amine - Organic oxide - Alcohol - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic bromide salt - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.
• External Descriptors: quaternary ammonium salt - organic bromide salt

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 (humanos)

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCB11 Tchem Bile salt export pump (2311 Activities)

Discover Target: ABCB11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC3 Tbio Canalicular multispecific organic anion transporter 2 (718 Activities)

Discover Target: ABCC3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (122 mg/ml at 25 °C), ethanol (122 mg/ml at 25 °C), DMSO (122 mg/ml at 25 °C), and chloroform.
• Sensibilidad: Moisture & heat sensitive.
• Rotación específica [α]: 30° (C=1,0.05mol/L HCl)
• Punto de fusión (°C): 169 °C
• Peso molecular: 609.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 608.319 Da
• Monoisotopic Mass: 608.319 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 898.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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

XLogP3