ChemSpider 2D Image | Simvastatin-d6 | C25H32D6O5

Simvastatin-d6

  • Molecular FormulaC25H32D6O5
  • Average mass424.603 Da
  • Monoisotopic mass424.309570 Da
  • ChemSpider ID23937157

  • defined stereocentres - 7 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-bis[(2H3)methyl]butanoate [ACD/IUPAC Name]
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2-bis[(2H3)methyl]butanoat [German] [ACD/IUPAC Name]
1002347-71-8 [RN]
2,2-Bis[(2H3)méthyl]butanoate de (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyl-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2,2-di(methyl-d3)-, (1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
Simvastatin-d6
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate
[1002347-71-8] [RN]
2,2-di(methyl-d3)-(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, butanoic acid
EK7798000
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Deuterated simvastatin (Cat. No. 1965) Tocris Bioscience 5536
      Deuterated simvastatin (Cat. No. 1965). Tocris Bioscience 5536
      Deuterated simvastatin. Simvastatin also available. Tocris Bioscience 5536
      Reagents Tocris Bioscience 5536
      Stable Isotopically Labeled Compounds Tocris Bioscience 5536

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

Density: 1.1±0.0 g/cm3
Boiling Point: 564.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 97.5±0.0 kJ/mol
Flash Point: 184.8±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 116.4±0.0 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 2288.78
ACD/KOC (pH 5.5): 8838.96
ACD/LogD (pH 7.4): 4.72
ACD/BCF (pH 7.4): 2288.78
ACD/KOC (pH 7.4): 8838.96
Polar Surface Area: 73 Å2
Polarizability: 46.1±0.0 10-24cm3
Surface Tension: 43.1±0.0 dyne/cm
Molar Volume: 376.6±0.0 cm3

Click to predict properties on the Chemicalize site


Advertisement