ChemSpider 2D Image | Sulprostone | C23H31NO7S

Sulprostone

  • Molecular FormulaC23H31NO7S
  • Average mass465.560 Da
  • Monoisotopic mass465.182129 Da
  • ChemSpider ID4471583
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-N-(methylsulfonyl)-5-heptenamid [German] [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl}-N-(methylsulfonyl)-5-heptenamide [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3R)-3-hydroxy-4-phénoxy-1-butén-1-yl]-5-oxocyclopentyl}-N-(méthylsulfonyl)-5-hepténamide [French] [ACD/IUPAC Name]
(5Z)-7-{(1R,2R,3R)-3-Hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxybut-1-en-1-yl]-5-oxocyclopentyl}-N-(methylsulfonyl)hept-5-enamide
[1R-[1a(Z),2b(1E,3R*),3a]]-7-[3-Hydroxy-2-(3-hydroxy-4-phenoxy-1-butenyl)-5-oxocyclopentyl]-N-(methylsulfonyl)-5-heptenamide
4243
501Q5EQ1GM
5-Heptenamide, 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3R)-3-hydroxy-4-phenoxy-1-buten-1-yl]-5-oxocyclopentyl]-N-(methylsulfonyl)-, (5Z)- [ACD/Index Name]
60325-46-4 [RN]
Nalador [Trade name]
More...

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

CP 34089 [DBID]
CP-34089 [DBID]
D02725 [DBID]
S8692_SIGMA [DBID]
SHB 286 [DBID]
ZK 57671 [DBID]
ZK-57671 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in methyl acetate (supplied pre-dissolved - 5mg/ml) Tocris Bioscience 3049
      Soluble in methyl acetate (supplied pre-dissolved -10mg/ml) Tocris Bioscience 3049
  • Miscellaneous
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3049
      EP3 and EP1 receptor agonist Tocris Bioscience 3049
      Prostanoid Receptors Tocris Bioscience 3049
      Selective EP3 and EP1 receptor agonist (Ki values are 0.6 and 21 nM respectively). Synthetic PGE2 analog and allodynic agent. Tocris Bioscience 3049

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 120.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.52
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 138 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 358.1±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-020  (Modified Grain method)
    Subcooled liquid VP: 5.94E-017 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):  53.53
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1504.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.042E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -16.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1102
   Biowin2 (Non-Linear Model)     :   0.9027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4317  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2821
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2175
 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):  7.92E-015 Pa (5.94E-017 mm Hg)
  Log Koa (Koawin est  ): 18.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E+008 
       Octanol/air (Koa) model:  8.39E+005 
   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 = 195.3998 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 210.5998 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  109.7
      Log Koc:  2.040 

 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 = -0.136 (BCF = 0.7306)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.644E+015  hours   (1.935E+014 days)
    Half-Life from Model Lake : 5.067E+016  hours   (2.111E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0272          0.586        1000       
   Water     36.6            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 822 hr




                    

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