Rapacuronium , CAS No.465499-11-0

CAS: 465499-11-0 Cat. No.: R668913 分子式: C₃₇H₆₁N₂O₄⁺ 分子量: 597.9

Synonyms

Rapacuronium|Rapacuronium ion|Rapacuronium cation|[(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|RAPACURONIUM [VANDF]|1-ALLYL-1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BETA.-PIPERIDINO-5.ALPHA.-ANDROSTAN-16.BETA.-YL)PIPERIDINIUM, 3-ACETATE 17-PROPIONATE|ANDROSTANE-3,17-DIOL, 2-(1-PIPERIDINYL)-16-(1-(2-PROPENYL)-1-PIPERIDINIUMYL)-, 3-ACETATE 17-PROPANOATE, (2.BETA.,3.ALPHA.,5.ALPHA.,16.BETA.,17.BETA.)-

Storage

Room temperature

仕様

同義語

Rapacuronium | Rapacuronium ion | Rapacuronium cation | [(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 | RAPACURONIUM [VANDF] | 1-ALLYL-1-(3.ALPHA.,17.BETA.-DIHYDROXY-2.BE もっと見る

保管条件

Room temperature

製品の性質

ALogP

7.6

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

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

InChIKey

HTIKWNNIPGXLGM-YLINKJIISA-N

INCHI

1S/C37H61N2O4/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/q+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

分子量

597.9

Reaxy-Rn

8466686

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8466686&ln=

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 salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• 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 cation - 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

化学的性質と物理的性質

• 分子量: 597.900 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 597.463 Da
• Monoisotopic Mass: 597.463 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 43
• Formal Charge: 1
• 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: 1