ChemSpider 2D Image | Methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-2-heptanyl]-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydrodicyclopenta[a,f]naphthalene-2-carboxylate | C28H44O4

Methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-2-heptanyl]-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydrodicyclopenta[a,f]naphthalene-2-carboxylate

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID9651135

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,3aR,3bS,5aR,6R,8aS,8bS)-2-Hydroxy-3a,5a-diméthyl-6-[(2R)-6-méthyl-2-heptanyl]-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tétradécahydrodicyclopenta[a,f]naphtalène-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Dicyclopenta[a,f]naphthalene-2-carboxylic acid, 6-[(1R)-1,5-dimethylhexyl]-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydro-2-hydroxy-3a,5a-dimethyl-1-oxo-, methyl ester, (2S,3aR,3bS,5aR,6R,8aS,8bS)- [ACD/Index Name]
Methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-2-heptanyl]-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydrodicyclopenta[a,f]naphthalene-2-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-2-heptanyl]-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydrodicyclopenta[a,f]naphthalin-2-carboxylat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL465145/
methyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-1-oxo-1,2,3,3a,3b,4,5,5a,6,7,8,8a,8b,9-tetradecahydrodicyclopenta[a,f]naphthalene-2-carboxylate
phorbasterone B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.8±6.0 kJ/mol
Flash Point: 165.5±21.7 °C
Index of Refraction: 1.534
Molar Refractivity: 126.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94900.65
ACD/KOC (pH 5.5): 127147.31
ACD/LogD (pH 7.4): 6.85
ACD/BCF (pH 7.4): 94841.38
ACD/KOC (pH 7.4): 127067.90
Polar Surface Area: 64 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 407.0±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-012  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  0.006579
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  -4.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1651
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6979  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9526  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7536
 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):  4.8E-008 Pa (3.6E-010 mm Hg)
  Log Koa (Koawin est  ): 11.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.5 
       Octanol/air (Koa) model:  0.187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4565 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  3.279E+004
      Log Koc:  4.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.377E-006  L/mol-sec
  Kb Half-Life at pH 8: 1.595E+004  years  
  Kb Half-Life at pH 7: 1.595E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.619 (BCF = 4.155e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4751  hours   (197.9 days)
    Half-Life from Model Lake :   5.2E+004  hours   (2167 days)

 Removal In Wastewater Treatment:
    Total removal:              93.80  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.02  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       0.00858         2.14         1000       
   Water     0.85            4.32e+003    1000       
   Soil      41.8            8.64e+003    1000       
   Sediment  57.3            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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