ChemSpider 2D Image | (2R,3R,4S,4aS,8aS)-4-[(3E,6R)-6-Hydroxy-3-methyl-6-(5-oxo-2,5-dihydro-3-furanyl)-3-hexen-1-yl]-3,4,8a-trimethyl-8-methylenedecahydro-2-naphthalenyl acetate | C27H40O5

(2R,3R,4S,4aS,8aS)-4-[(3E,6R)-6-Hydroxy-3-methyl-6-(5-oxo-2,5-dihydro-3-furanyl)-3-hexen-1-yl]-3,4,8a-trimethyl-8-methylenedecahydro-2-naphthalenyl acetate

  • Molecular FormulaC27H40O5
  • Average mass444.603 Da
  • Monoisotopic mass444.287567 Da
  • ChemSpider ID552456

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,3R,4S,4aS,8aS)-4-[(3E,6R)-6-Hydroxy-3-methyl-6-(5-oxo-2,5-dihydro-3-furanyl)-3-hexen-1-yl]-3,4,8a-trimethyl-8-methylendecahydro-2-naphthalinyl-acetat [German] [ACD/IUPAC Name]
(2R,3R,4S,4aS,8aS)-4-[(3E,6R)-6-Hydroxy-3-methyl-6-(5-oxo-2,5-dihydro-3-furanyl)-3-hexen-1-yl]-3,4,8a-trimethyl-8-methylenedecahydro-2-naphthalenyl acetate [ACD/IUPAC Name]
2(5H)-Furanone, 4-[(1R,3E)-6-[(1S,2R,3R,4aS,8aS)-3-(acetyloxy)decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]-1-hydroxy-4-methyl-3-hexen-1-yl]- [ACD/Index Name]
Acétate de (2R,3R,4S,4aS,8aS)-4-[(3E,6R)-6-hydroxy-3-méthyl-6-(5-oxo-2,5-dihydro-3-furanyl)-3-hexén-1-yl]-3,4,8a-triméthyl-8-méthylènedécahydro-2-naphtalényle [French] [ACD/IUPAC Name]
(2R,3R,4S,4aS,8aS)-4-[(3E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2,5-dihydrofuran-3-yl)hex-3-en-1-yl]-3,4,8a-trimethyl-8-methylidenedecahydronaphthalen-2-yl acetate
(2R,3R,4S,8aS)-4-[(3E,6R)-6-hydroxy-3-methyl-6-(5-oxo-2,5-dihydrofuran-3-yl)hex-3-en-1-yl]-3,4,8a-trimethyl-8-methylenedecahydronaphthalen-2-yl rel-acetate
2(5H)-furanone, 4-[(1R,3E)-6-[(1S,2R,3R,4aS)-3-(acetyloxy)decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]-1-hydroxy-4-methyl-3-hexenyl]-
Acetic acid 4-[6-hydroxy-3-methyl-6-(5-oxo-2,5-dihydro-furan-3-yl)-hex-3-enyl]-3,4,8a-trimethyl-8-methylene-decahydro-naphthalen-2-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463450/
thorectandrol C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.8±6.0 kJ/mol
Flash Point: 183.9±23.6 °C
Index of Refraction: 1.534
Molar Refractivity: 125.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.61
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16404.98
ACD/KOC (pH 5.5): 36196.51
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16404.98
ACD/KOC (pH 7.4): 36196.51
Polar Surface Area: 73 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 402.4±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  0.0235
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.738E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -7.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.9259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2328  (months      )
   Biowin4 (Primary Survey Model) :   3.4868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6336
   Biowin6 (MITI Non-Linear Model):   0.1945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6175
 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):  2.12E-009 Pa (1.59E-011 mm Hg)
  Log Koa (Koawin est  ): 14.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+003 
       Octanol/air (Koa) model:  32.4 
   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 = 199.1829 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 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    :  2.789E+004
      Log Koc:  4.445 

 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 = 4.120 (BCF = 1.319e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.663E+006  hours   (1.526E+005 days)
    Half-Life from Model Lake : 3.996E+007  hours   (1.665E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00433         0.377        1000       
   Water     2.34            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.4            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

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