ChemSpider 2D Image | 6-EXOMETHYLENESIMVASTATIN | C25H36O5

6-EXOMETHYLENESIMVASTATIN

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID23936124

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-3-methylen-1,2,3,7,8,8a-hexahydro-1-naphthalinyl-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-3-methylene-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2,2-dimethylbutanoate [ACD/IUPAC Name]
121624-18-8 [RN]
2,2-Diméthylbutanoate de (1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-7-méthyl-3-méthylène-1,2,3,7,8,8a-hexahydro-1-naphtalényle [French] [ACD/IUPAC Name]
6-EXOMETHYLENESIMVASTATIN
Butanoic acid, 2,2-dimethyl-, (1S,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-7-methyl-3-methylene-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester [ACD/Index Name]
(1S,7S,8S,8aR)-8-(2-((2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-7-methyl-3-methylene-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-3-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl] 2,2-dimethylbutanoate
6�?Exomethylene Simvastatin
6’-Exomethylene Simvastatin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

72UQ8975UG [DBID]
UNII:72UQ8975UG [DBID]
UNII-72UQ8975UG [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.7±6.0 kJ/mol
Flash Point: 189.0±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1251.79
ACD/KOC (pH 5.5): 5738.68
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1251.79
ACD/KOC (pH 7.4): 5738.68
Polar Surface Area: 73 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 371.1±5.0 cm3

Click to predict properties on the Chemicalize site


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