ChemSpider 2D Image | Ilekudinol A | C29H42O4

Ilekudinol A

  • Molecular FormulaC29H42O4
  • Average mass454.641 Da
  • Monoisotopic mass454.308319 Da
  • ChemSpider ID8893888

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-Dihydroxy-4,5,13,19,20-pentamethyl-9-methylen-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-on [German] [ACD/IUPAC Name]
(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-Dihydroxy-4,5,13,19,20-pentamethyl-9-methylene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one [ACD/IUPAC Name]
(1S,4S,5R,8R,10R,11R,13S,14R,17S,18R,19S,20R)-10,11-Dihydroxy-4,5,13,19,20-pentaméthyl-9-méthylène-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tétracos-15-én-23-one [French] [ACD/IUPAC Name]
2H,5H-14a,4a-(Epoxymethano)picen-16-one, 1,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14b-hexadecahydro-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-, (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aS,12bR,14aS ,14bR)- [ACD/Index Name]
Ilekudinol A
(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aS,12bR,14aS,14bR)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-1,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14b-hexadecahydro-2H,5H-14a,4a-(epoxymethano)picen-16-one
2H,5H-14a,4a-(epoxymethano)picen-16-one, 1,3,4,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,14b-hexadecahydro-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-, (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aS,12bR,14aS,14bR)-
2α, 3β-dihydroxy-24-nor-urs-4(23),11-dien-28,13β- olide
CHEMBL492155
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL492155/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 188.6±23.6 °C
Index of Refraction: 1.585
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5290.66
ACD/KOC (pH 5.5): 16102.03
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5290.66
ACD/KOC (pH 7.4): 16102.03
Polar Surface Area: 67 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 382.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.00775
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040163 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1031
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5940  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9124  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6156
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6536
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 13.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  4.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.4826 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  2.838E+004
      Log Koc:  4.453 

 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 = 4.038 (BCF = 1.091e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.917E+005  hours   (2.465E+004 days)
    Half-Life from Model Lake : 6.455E+006  hours   (2.689E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00695         1.48         1000       
   Water     1.36            4.32e+003    1000       
   Soil      46.3            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 9.45e+003 hr

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