(1S,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropyl)-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one

Molecular FormulaC₃₀H₄₄O₅
Average mass484.667 Da
Monoisotopic mass484.318878 Da
ChemSpider ID9538667

- Double-bond stereo
- 8 of 8 defined stereocentres

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Names and Synonyms

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

(1S,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropyl)-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-on [German] [ACD/IUPAC Name]

(1S,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropyl)-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one [ACD/IUPAC Name]

(1S,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropyl)-23,26-époxy-9,10-sécocholesta-5,7,10,25(27)-tétraén-26-one [French] [ACD/IUPAC Name]

2(3H)-Furanone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]dihydro-3-methylene-, (5R)- [ACD/Index Name]

2(3H)-furanone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]dihydro-3-methylene-, (5R)-

(R)-5-((R)-2-((1R,3aS,7aR,E)-4-((Z)-2-((3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylenecyclohexylidene)ethylidene)-7a-methyl-octahydro-1H-inden-1-yl)propyl)-3-methylene-dihydrofuran-2(3H)-one

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	678.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization:	113.9±6.0 kJ/mol
Flash Point:	218.4±25.0 °C
Index of Refraction:	1.569
Molar Refractivity:	137.6±0.4 cm³
#H bond acceptors:	5
#H bond donors:	3
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	4.53
ACD/LogD (pH 5.5):	4.77
ACD/BCF (pH 5.5):	2469.27
ACD/KOC (pH 5.5):	9332.48
ACD/LogD (pH 7.4):	4.77
ACD/BCF (pH 7.4):	2469.27
ACD/KOC (pH 7.4):	9332.48
Polar Surface Area:	87 Å²
Polarizability:	54.5±0.5 10^-24cm³
Surface Tension:	48.9±5.0 dyne/cm
Molar Volume:	420.2±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-018  (Modified Grain method)
    Subcooled liquid VP: 6.63E-016 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):  0.003391
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.060996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.219E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -8.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9832
   Biowin2 (Non-Linear Model)     :   0.8625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5627
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1936
 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):  8.84E-014 Pa (6.63E-016 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+007 
       Octanol/air (Koa) model:  66.8 
   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 = 331.7260 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.215 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   224.721237 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.343 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    :  1.347E+005
      Log Koc:  5.129 

 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 = 4.189 (BCF = 1.546e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.413E+006  hours   (2.672E+005 days)
    Half-Life from Model Lake : 6.996E+007  hours   (2.915E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.00184         0.106        1000       
   Water     2.97            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.4            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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(1S,2S,3R,5Z,7E,23R)-1,3-Dihydroxy-2-(3-hydroxypropyl)-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one

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