ChemSpider 2D Image | (3R,3aR,5aS,6aR,6bR,9aR,10aS,10bS)-3-[(1R,4E)-1,5-Dimethyl-6-oxo-4-hexen-1-yl]tetradecahydro-3a,10b-dimethyl-7-methylene-8-oxo-6aH-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-6a-propanoic acid | C30H42O5

(3R,3aR,5aS,6aR,6bR,9aR,10aS,10bS)-3-[(1R,4E)-1,5-Dimethyl-6-oxo-4-hexen-1-yl]tetradecahydro-3a,10b-dimethyl-7-methylene-8-oxo-6aH-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-6a-propanoic acid

  • Molecular FormulaC30H42O5
  • Average mass482.651 Da
  • Monoisotopic mass482.303223 Da
  • ChemSpider ID4980393
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3R,3aR,5aS,6aR,6bR,9aR,10aS,10bS)-3-[(1R,4E)-1,5-Dimethyl-6-oxo-4-hexen-1-yl]tetradecahydro-3a,10b-dimethyl-7-methylene-8-oxo-6aH-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-6a-propanoic acid
1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexen-1-yl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10 bR)- [ACD/Index Name]
1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)
268214-51-3 [RN]
3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylen-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propansäure [German] [ACD/IUPAC Name]
3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-Dimethyl-10-methylene-4-[(2R,5E)-6-methyl-7-oxo-5-hepten-2-yl]-9-oxododecahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-yl]propanoic a cid [ACD/IUPAC Name]
Acide 3-[(1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-3a,6a-diméthyl-10-méthylène-4-[(2R,5E)-6-méthyl-7-oxo-5-heptén-2-yl]-9-oxododécahydro-1H-cyclopenta[7,8]cyclopropa[4,4a]naphto[2,3-b]furan-10b(2H)-yl]propan oïque [French] [ACD/IUPAC Name]
[268214-51-3] [RN]
1H-Cyclopenta[7,8]cyclopropa[4,4a]naphtho[2,3-b]furan-10b(2H)-propanoic acid, 4-[(1R,4E)-1,5-dimethyl-6-oxo-4-hexenyl]dodecahydro-3a,6a-dimethyl-10-methylene-9-oxo-, (1aS,3aR,4R,6aS,6bS,7aR,10aR,10bR)-
3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[,3.04,8.011,15]heptadecan-3-yl]propanoic acid

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

AIDS195699 [DBID]
AIDS-195699 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 646.3±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±6.0 kJ/mol
    Flash Point: 208.2±15.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 133.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 1943.26
    ACD/KOC (pH 5.5): 4449.61
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 30.74
    ACD/KOC (pH 7.4): 70.40
    Polar Surface Area: 81 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 48.0±5.0 dyne/cm
    Molar Volume: 412.3±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) =  6.18
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  587.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.50  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.04E-013  (Modified Grain method)
        Subcooled liquid VP: 1.56E-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):  0.01203
           log Kow used: 6.18 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.026294 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.19E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.661E-011 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.18  (KowWin est)
      Log Kaw used:  -9.597  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.777
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3135
       Biowin2 (Non-Linear Model)     :   0.7622
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8112  (months      )
       Biowin4 (Primary Survey Model) :   3.3488  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8183
       Biowin6 (MITI Non-Linear Model):   0.3089
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1827
     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):  2.08E-008 Pa (1.56E-010 mm Hg)
      Log Koa (Koawin est  ): 15.777
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  144 
           Octanol/air (Koa) model:  1.47E+003 
       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 =  83.0909 E-12 cm3/molecule-sec
          Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.545 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.320500 E-17 cm3/molecule-sec
          Half-Life =     0.494 Days (at 7E11 mol/cm3)
          Half-Life =     11.853 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    :  1.296E+005
          Log Koc:  5.113 
     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 = 1.750 (BCF = 56.23)
           log Kow used: 6.18 (estimated)
     Volatilization from Water:
        Henry LC:  6.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.078E+008  hours   (8.658E+006 days)
        Half-Life from Model Lake : 2.267E+009  hours   (9.446E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              92.79  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    92.01  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       0.0214          2.45         1000       
       Water     2.4             1.44e+003    1000       
       Soil      38              2.88e+003    1000       
       Sediment  59.6            1.3e+004     0          
         Persistence Time: 4.28e+003 hr

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