ChemSpider 2D Image | Ryanodine | C25H35NO9

Ryanodine

  • Molecular FormulaC25H35NO9
  • Average mass493.547 Da
  • Monoisotopic mass493.231171 Da
  • ChemSpider ID16736002
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl 1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-Hexahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadec-12-yl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
(3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(propan-2-yl)dodecahydro-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl 1H-pyrrole-2-carboxylate
15662-33-6 [RN]
1H-Pyrrole-2-carboxylate de (1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-11-isopropyl-3,7,10-triméthyl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadéc-12-yle [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, (3S,4R,4aR,6S,6aR,7S,8R,8aS,8bR,9S,9aS)-dodecahydro-4,6,7,8a,8b,9a-hexahydroxy-3,6a,9-trimethyl-7-(1-methylethyl)-6,9-methanobenzo[1,2]pentaleno[1,6-bc]furan-8-yl ester [ACD/Index Name]
239-732-2 [EINECS]
Ryanodine [Wiki]
RYANODOL 3-(1H-PYRROLE-2-CARBOXYLATE)
(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl 1H-pyrrole-2-carboxylate
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099492
    • Bio Activity:

      Ca2+ relase inhibitor Tocris Bioscience 1329
      Calcium Channels Tocris Bioscience 1329
      Ion Channels Tocris Bioscience 1329
      Potent inhibitor of Ca2+ release from sarcoplasmic reticulum (IC50 values are 10 and 2.8 nM in skeletal and cardiac muscle respectively). Tocris Bioscience 1329
      Ryanodine Receptors Tocris Bioscience 1329

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 385.7±32.9 °C
Index of Refraction: 1.685
Molar Refractivity: 120.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.40
ACD/KOC (pH 5.5): 428.86
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.38
ACD/KOC (pH 7.4): 428.59
Polar Surface Area: 173 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 87.4±5.0 dyne/cm
Molar Volume: 316.9±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-018  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  25.39
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.757E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -19.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9733
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.7030  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2568  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3636
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8821
 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-013 Pa (9.79E-016 mm Hg)
  Log Koa (Koawin est  ): 21.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+007 
       Octanol/air (Koa) model:  6E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9747 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3374
      Log Koc:  3.528 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.983E-002  L/mol-sec
  Kb Half-Life at pH 8:     268.895  days   
  Kb Half-Life at pH 7:       7.362  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.645 (BCF = 4.414)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+018  hours   (9.626E+016 days)
    Half-Life from Model Lake :  2.52E+019  hours   (1.05E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       5.45e-006       1.43         1000       
   Water     30.5            4.32e+003    1000       
   Soil      69.4            8.64e+003    1000       
   Sediment  0.0953          3.89e+004    0          
     Persistence Time: 2.44e+003 hr




                    

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