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Search term: C1[C@]2([C@@](C[C@H]([C@H]1O)O)(C(=O)C=C1[C@@H]2[C@@H](C[C@]2([C@]1(CC[C@@H]2[C@](C)([C@H](O)CCC(C)C)O)O)C)O)O)C (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | Muristerone A | C27H44O8

Muristerone A

  • Molecular FormulaC27H44O8
  • Average mass496.634 Da
  • Monoisotopic mass496.303619 Da
  • ChemSpider ID109000
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2β,3β,5β,11α,22R)-2,3,5,11,14,20,22-Heptahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,11α,22R)-2,3,5,11,14,20,22-Heptahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,11α,22R)-2,3,5,11,14,20,22-Heptahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
38778-30-2 [RN]
Cholest-7-en-6-one, 2,3,5,11,14,20,22-heptahydroxy-, (2β,3β,5β,11α,22R)- [ACD/Index Name]
Muristerone A
(2b,3b,5b,11a,22R)-2,3,5,11,14,20,22-Heptahydroxycholest-7-en-6-one
(2S,3R,5S,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,5,11,14-pentahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
[38778-30-2]
2?,3?,5?,11?,14,20,22R-heptahydroxy-cholest-7-en-6-one
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Apoptosis Tocris Bioscience 3816
      Bcl-2 Family Tocris Bioscience 3816
      Biochemicals & small molecules/Agonists & activators Hello Bio [HB3985]
      Cell Biology Tocris Bioscience 3816
      Ecdysone analog that acts as an inducer of ecdysone-inducible gene expression systems in mammalian cells and transgenic animals. Stimulates Bcl-XL mRNA transcription and inhibits TRAIL- and hFasL-indu ced apoptosis in RKO cells. Tocris Bioscience 3816
      Ecdysone analog that acts as an inducer of ecdysone-inducible gene expression systems in mammalian cells and transgenic animals. Stimulates Bcl-XL mRNA transcription and inhibits TRAIL- and hFasL-induced apoptosis in RKO cells. Tocris Bioscience 3816
      Ecdysone receptor (EcR) agonist. Apoptosis inducer. Hello Bio [HB3985]
      Potent member of the ecdysteroid family. Ecdysone receptor (EcR) agonist. Analog of ecdysone with similar properties to ponasterone A. Inducer of ecdysone-inducible gene expression systems in mammalian cells and transgenic animals. Induces apoptosis in cells transfected with wild-type Bax. Induces expression of beta-galactosidase. Stimulates Bcl-XL mRNA transcription and inhibits TRAIL- and hFasL-induced apoptosis in RKO cells. Insect steroid hormone involved in regulating metamorphosis, causing a response to G2 cell cycle arrest. Major molting hormone in some insects. Has protective effects in plants. Hello Bio [HB3985]
      Receptors & Transporters/Nuclear hormone/Other/Ecdysone receptor Hello Bio [HB3985]
      Stimulates Bcl-XL mRNA transcription; antiapoptotic Tocris Bioscience 3816

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.2±6.0 kJ/mol
Flash Point: 395.4±29.4 °C
Index of Refraction: 1.610
Molar Refractivity: 129.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.27
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): 43.74
Polar Surface Area: 159 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 373.1±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-019  (Modified Grain method)
    Subcooled liquid VP: 9.8E-017 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):  945.2
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.695e+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 :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.711E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2332
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6584  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5016
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8498
 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):  1.31E-014 Pa (9.8E-017 mm Hg)
  Log Koa (Koawin est  ): 10.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+008 
       Octanol/air (Koa) model:  0.0131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.2202 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 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    :  6.605E+004
      Log Koc:  4.820 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.76E+009  hours   (1.567E+008 days)
    Half-Life from Model Lake : 4.102E+010  hours   (1.709E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0662          1.43         1000       
   Water     58.9            4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 958 hr




                    

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