Rapacuronium Bromide , Muscle-type nicotinic acetylcholine receptor antagonist, CAS No.156137-99-4, Muscle-type nicotinic acetylcholine receptor antagonist

CAS: 156137-99-4 Cat. No.: R341041 分子式: C₃₇H₆₁N₂O₄・Br 分子量: 677.8 EC番号: 685-612-1 PubChem CID: 5311398

Synonyms

SCHEMBL123704 | Org-9487 | Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxopropoxy)-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, bromide | RAPACURONIUM BROMIDE [VANDF] | DTXSID50909998 | Rapacuronium bromide [USAN:INN:BAN

Storage

Room temperature

Shipped In

Normal

仕様

同義語

SCHEMBL123704 | Org-9487 | Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3-(acetyloxy)-17-(1-oxopropoxy)-2-(1-piperidinyl)androstan-16-yl)-1-(2-propenyl)-, bromide | RAPACURONIUM BROMIDE [VANDF] | DTXSID50909998 | Rapacuronium bromide [USAN:INN:BAN

保管条件

Room temperature

入荷

Normal

アクションタイプ

ANTAGONIST

作用メカニズム

Muscle-type nicotinic acetylcholine receptor antagonist

名前と識別子

カノニカル・スマイル

CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]

IUPAC Name

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-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] propanoate;bromide

InChIKey

LVQTUXZKLGXYIU-GWSNJHLMSA-M

INCHI

1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1

異性体SMILES

CCC(=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)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-]

PubChem CID

5311398

分子量

677.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroid esters
• Alternative Parents: Androstane steroids Piperidines Dicarboxylic acids and derivatives Tetraalkylammonium salts Trialkylamines Carboxylic acid esters Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroid ester - Androstane-skeleton - Dicarboxylic acid or derivatives - Piperidine - Quaternary ammonium salt - Tetraalkylammonium salt - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic salt - Organic bromide salt - Aliphatic heteropolycyclic compound
• 説明: 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: 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 677.800 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 676.381 Da
• Monoisotopic Mass: 676.381 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1030.000
• 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