ChemSpider 2D Image | (2R)-2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]propanoic acid | C29H39NO4

(2R)-2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]propanoic acid

  • Molecular FormulaC29H39NO4
  • Average mass465.624 Da
  • Monoisotopic mass465.287903 Da
  • ChemSpider ID4947831
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]propanoic acid [ACD/IUPAC Name]
(2R)-2-[(2R,5S,6R)-5-Methyl-6-{(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]-3,5-hexadien-3-yl}tetrahydro-2H-pyran-2-yl]propansäure [German] [ACD/IUPAC Name]
2H-Pyran-2-acetic acid, 6-[(1E,3E)-1-ethyl-4-[(3aR,4S,5R,7aS)-2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl]-1,3-butadien-1-yl]tetrahydro-α,5-dimethyl-, (αR,2R,5S,6R)- [ACD/Index Name]
Acide (2R)-2-[(2R,5S,6R)-5-méthyl-6-{(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrol-2-ylcarbonyl)-2,3,3a,4,5,7a-hexahydro-1H-indén-5-yl]-3,5-hexadién-3-yl}tétrahydro-2H-pyran-2-yl]propanoïque [French] [ACD/IUPAC Name]
106803-22-9 [RN]
117615-33-5 [RN]
2H-Pyran-2-acetic acid, tetrahydro-α,5-dimethyl-6-(1-ethyl-4-(2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl)-1,3-butadienyl)-, (3aR-(3a-α,4-α,5-α(1E(2R*(R*),5S*,6R*),3E),7a-β))-
2H-Pyran-2-acetic acid,6-[(1E,3E)-1-ethyl-4-[(3aR,4S,5S,7aS)-2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl]-1,3-butadien-1-yl]tetrahydro-a,5-dimethyl-, (aR,2R,5S,6R)-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 641.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 341.7±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 135.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 3222.36
ACD/KOC (pH 5.5): 5352.83
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 51.49
ACD/KOC (pH 7.4): 85.54
Polar Surface Area: 79 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 404.9±3.0 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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.05E-010 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):  0.002249
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060419 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.527E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -12.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2580
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1314
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9827
 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):  1.4E-008 Pa (1.05E-010 mm Hg)
  Log Koa (Koawin est  ): 19.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  214 
       Octanol/air (Koa) model:  2.22E+007 
   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 = 410.3257 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.768 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   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    :  1.205E+005
      Log Koc:  5.081 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.239E+011  hours   (1.35E+010 days)
    Half-Life from Model Lake : 3.534E+012  hours   (1.472E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.000181        0.168        1000       
   Water     1.75            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 3.94e+003 hr


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