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 분자식: C₃₇H₆₁N₂O₄・Br 분자량: 677.8 EC 번호: 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

사양

동의어

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

보관 조건

Room temperature

배송

Normal

작업 유형

ANTAGONIST

작동 메커니즘

Muscle-type nicotinic acetylcholine receptor antagonist

이름과 식별자

정식 스마일

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

이성체 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

분자량

677.8

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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