ChemSpider 2D Image | (1S,3S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S)-2-methylbutanoate | C24H38O5

(1S,3S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S)-2-methylbutanoate

  • Molecular FormulaC24H38O5
  • Average mass406.556 Da
  • Monoisotopic mass406.271912 Da
  • ChemSpider ID9255170
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(1S,3S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(1S,3S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalinyl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(1S,3S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl (2S)-2-methylbutanoate
(2S)-2-Méthylbutanoate de (1S,3S,4aR,7S,8S,8aS)-8-{2-[(2R,4R)-4-hydroxy-6-oxotétrahydro-2H-pyran-2-yl]éthyl}-3,7-diméthyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphtalényle [French] [ACD/IUPAC Name]
Butanoic acid, 2-methyl-, (1S,3S,4aR,7S,8S,8aS)-1,2,3,4,4a,7,8,8a-octahydro-3,7-dimethyl-8-[2-[(2R,4R)-tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester, (2S)- [ACD/Index Name]
(S)-(1S,3S,4aR,7S,8S,8aS)-8-(2-((2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl)ethyl)-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 2-methylbutanoate
(S)-2-Methyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
[(1S,3S,4aR,7S,8S,8aS)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
4a,5-Dihydro Lovastatin
77517-29-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 534.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±6.0 kJ/mol
    Flash Point: 174.5±23.6 °C
    Index of Refraction: 1.521
    Molar Refractivity: 112.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1117.92
    ACD/KOC (pH 5.5): 5292.40
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1117.92
    ACD/KOC (pH 7.4): 5292.39
    Polar Surface Area: 73 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 368.1±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  4.82
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.70  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.25  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.7E-012  (Modified Grain method)
        Subcooled liquid VP: 1.17E-010 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.6846
           log Kow used: 4.82 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.080484 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.51E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.328E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.82  (KowWin est)
      Log Kaw used:  -7.989  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.809
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0611
       Biowin2 (Non-Linear Model)     :   0.9985
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7411  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8485  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6413
       Biowin6 (MITI Non-Linear Model):   0.1110
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5949
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  1.56E-008 Pa (1.17E-010 mm Hg)
      Log Koa (Koawin est  ): 12.809
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  192 
           Octanol/air (Koa) model:  1.58 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 101.6601 E-12 cm3/molecule-sec
          Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.263 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
          Half-Life =     0.057 Days (at 7E11 mol/cm3)
          Half-Life =      1.375 Hrs
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6491
          Log Koc:  3.812 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.015 (BCF = 1034)
           log Kow used: 4.82 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.703E+006  hours   (1.96E+005 days)
        Half-Life from Model Lake : 5.131E+007  hours   (2.138E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              71.19  percent
        Total biodegradation:        0.63  percent
        Total sludge adsorption:    70.56  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.0305          0.89         1000       
       Water     13              900          1000       
       Soil      67              1.8e+003     1000       
       Sediment  20              8.1e+003     0          
         Persistence Time: 1.34e+003 hr
    
    
    
    
                        

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