ChemSpider 2D Image | Cisatracurium | C53H72N2O12

Cisatracurium

  • Molecular FormulaC53H72N2O12
  • Average mass929.144 Da
  • Monoisotopic mass928.507446 Da
  • ChemSpider ID56615

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2R,1'R,2'R)-2,2'-{1,5-Pentandiylbis[oxy(3-oxo-3,1-propandiyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisochinolinium] [German] [ACD/IUPAC Name]
(1R,2R,1'R,2'R)-2,2'-{1,5-Pentanediylbis[oxy(3-oxo-3,1-propanediyl)]}bis[1-(3,4-diméthoxybenzyl)-6,7-diméthoxy-2-méthyl-1,2,3,4-tétrahydroisoquinoléinium] [French] [ACD/IUPAC Name]
(1R,2R,1'R,2'R)-2,2'-{1,5-Pentanediylbis[oxy(3-oxo-3,1-propanediyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium] [ACD/IUPAC Name]
(1R,2R,1'R,2'R)-2,2'-{Pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]
96946-41-7 [RN]
Cisatracurium [Wiki]
Isoquinolinium, 2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,2R,1'R,2'R)- [ACD/Index Name]
UNII:SKE79AOA7L
(1R,2R,1'R,2'R)-atracurium
(1R-cis,1'R-cis)-2,2'-{pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis[1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]
More...
  • Miscellaneous

    • Chemical Class:

      A diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with ; both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dime thoxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle rela; xant cisatracurium besylate. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140621
      A diester that is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium, a quaternary ammonium ion consisting of pentane-1,5-diol with both hydroxy functions bearing 3-[1-(3,4-dimethoxybenzyl)-6,7-dimeth oxy-2-methyl-3,4-dihydroisoquinolinium-2(1H)-yl]propanoyl groups. The active species in the skeletal muscle relaxant cisatracurium besylate. ChEBI CHEBI:140621

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 2
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.31
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.31
Polar Surface Area: 126 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement