ChemSpider 2D Image | 3'-Hydroxy Simvastatin | C25H38O6

3'-Hydroxy Simvastatin

  • Molecular FormulaC25H38O6
  • Average mass434.566 Da
  • Monoisotopic mass434.266846 Da
  • ChemSpider ID23936370

  • defined stereocentres - 7 of 8 defined stereocentres

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 3-hydroxy-2,2-dimethylbutanoate [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-3-hydroxy-2,2-dimethylbutanoat [German] [ACD/IUPAC Name]
126313-98-2 [RN]
3'-Hydroxy Simvastatin
3-Hydroxy-2,2-diméthylbutanoate 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, 3-hydroxy-2,2-dimethyl-, (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]
[(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] 3-hydroxy-2,2-dimethylbutanoate
1217538-33-4 [RN]
154229-36-4 [RN]
3"-Hydroxy-Simvastatin
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 620.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.4±6.0 kJ/mol
    Flash Point: 205.6±25.0 °C
    Index of Refraction: 1.542
    Molar Refractivity: 117.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 275.59
    ACD/KOC (pH 5.5): 1942.43
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 275.59
    ACD/KOC (pH 7.4): 1942.43
    Polar Surface Area: 93 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 374.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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