ChemSpider 2D Image | crassocolide A | C22H32O6

crassocolide A

  • Molecular FormulaC22H32O6
  • Average mass392.486 Da
  • Monoisotopic mass392.219879 Da
  • ChemSpider ID10167640

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3aR,5S,6R,9E,13E,15S,15aR)-5,6-Dihydroxy-6,10,14-trimethyl-3-methylen-2-oxo-2,3,3a,4,5,6,7,8,11,12,15,15a-dodecahydrocyclotetradeca[b]furan-15-yl-acetat [German] [ACD/IUPAC Name]
(3aR,5S,6R,9E,13E,15S,15aR)-5,6-Dihydroxy-6,10,14-trimethyl-3-methylene-2-oxo-2,3,3a,4,5,6,7,8,11,12,15,15a-dodecahydrocyclotetradeca[b]furan-15-yl acetate [ACD/IUPAC Name]
Acétate de (3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-triméthyl-3-méthylène-2-oxo-2,3,3a,4,5,6,7,8,11,12,15,15a-dodécahydrocyclotétradéca[b]furan-15-yle [French] [ACD/IUPAC Name]
crassocolide A
Cyclotetradeca[b]furan-2(3H)-one, 15-(acetyloxy)-3a,4,5,6,7,8,11,12,15,15a-decahydro-5,6-dihydroxy-6,10,14-trimethyl-3-methylene-, (3aR,5S,6R,9E,13E,15S,15aR)- [ACD/Index Name]
(1R,3S,4R,-13S,14R,7E,11E)-13-acetoxy-3,4-dihydroxycembra-7,11,15(17)-trien-16,14-olide
(3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-2,3,3a,4,5,6,7,8,11,12,15,15a-dodecahydrocyclotetradeca[b]furan-15-yl acetate
CRASSOLIDE A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462803/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 544.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 182.5±23.6 °C
Index of Refraction: 1.537
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.62
ACD/KOC (pH 5.5): 990.92
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.62
ACD/KOC (pH 7.4): 990.92
Polar Surface Area: 93 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 46.0±5.0 dyne/cm
Molar Volume: 337.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  5.061
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  183.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.684E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6355
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0763
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 12.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  1.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.5643 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   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    :  78.05
      Log Koc:  1.892 

 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 = 1.850 (BCF = 70.8)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+008  hours   (7.128E+006 days)
    Half-Life from Model Lake : 1.866E+009  hours   (7.776E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.011           0.243        1000       
   Water     18.5            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.855           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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