Found 1 result

Search term: CC(CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 25R-Inokosterone | C27H44O7

25R-Inokosterone

  • Molecular FormulaC27H44O7
  • Average mass480.634 Da
  • Monoisotopic mass480.308716 Da
  • ChemSpider ID4572684
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

(2β,3β,5β,22R)-2,3,14,20,22,26-Hexahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,22R)-2,3,14,20,22,26-Hexahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,22R)-2,3,14,20,22,26-Hexahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
15130-85-5 [RN]
25R-Inokosterone
Cholest-7-en-6-one, 2,3,14,20,22,26-hexahydroxy-, (2β,3β,5β,22R)- [ACD/Index Name]
(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-Trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
(2β,3β,5β,22R,25R)-2,3,14,20,22,26-Hexahydroxycholest-7-en-6-one [ACD/IUPAC Name]
2,3,14-TRIHYDROXY-10,13-DIMETHYL-17-(2,3,7-TRIHYDROXY-6-METHYL-HEPTAN-2-YL)-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-ONE
88980-54-5 [RN]
More...

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

NSC342715 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 713.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.2 mmHg at 25°C
    Enthalpy of Vaporization: 119.1±6.0 kJ/mol
    Flash Point: 399.1±29.4 °C
    Index of Refraction: 1.596
    Molar Refractivity: 127.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 6
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -0.46
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.38
    ACD/KOC (pH 5.5): 43.75
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 43.75
    Polar Surface Area: 138 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 62.5±5.0 dyne/cm
    Molar Volume: 375.4±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) =  0.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  635.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  276.05  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.85E-019  (Modified Grain method)
        Subcooled liquid VP: 5.19E-016 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):  327.9
           log Kow used: 0.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.9487e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.22E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.707E-021 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.54  (KowWin est)
      Log Kaw used:  -13.042  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.582
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4248
       Biowin2 (Non-Linear Model)     :   0.0012
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9059  (months      )
       Biowin4 (Primary Survey Model) :   3.0361  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5503
       Biowin6 (MITI Non-Linear Model):   0.0504
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5300
     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):  6.92E-014 Pa (5.19E-016 mm Hg)
      Log Koa (Koawin est  ): 13.582
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.34E+007 
           Octanol/air (Koa) model:  9.38 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 166.8244 E-12 cm3/molecule-sec
          Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.769 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 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    :  4.956E+004
          Log Koc:  4.695 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.22E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.782E+011  hours   (2.409E+010 days)
        Half-Life from Model Lake : 6.308E+012  hours   (2.628E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.0843          1.45         1000       
       Water     53.2            1.44e+003    1000       
       Soil      46.6            2.88e+003    1000       
       Sediment  0.107           1.3e+004     0          
         Persistence Time: 762 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement