ChemSpider 2D Image | (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-methyl-2-(~2~H_3_)methylbutanoate | C25H35D3O5

(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-methyl-2-(2H3)methylbutanoate

  • Molecular FormulaC25H35D3O5
  • Average mass421.585 Da
  • Monoisotopic mass421.290741 Da
  • ChemSpider ID29738760

  • 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-methyl-2-(2H3)methylbutanoate [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-methyl-2-(2H3)methylbutanoat [German] [ACD/IUPAC Name]
2-Méthyl-2-(2H3)méthylbutanoate 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-methyl-2-(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]
1002347-61-6 [RN]
MFCD09832920 [MDL number]
Simvastatin-d3
SS-4476

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.5±6.0 kJ/mol
Flash Point: 184.8±23.6 °C
Index of Refraction: 1.530
Molar Refractivity: 116.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1855.12
ACD/KOC (pH 5.5): 7604.98
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1855.12
ACD/KOC (pH 7.4): 7604.98
Polar Surface Area: 73 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 376.6±5.0 cm3

Click to predict properties on the Chemicalize site


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