ChemSpider 2D Image | HGP 1 | C24H31ClO7

HGP 1

  • Molecular FormulaC24H31ClO7
  • Average mass466.952 Da
  • Monoisotopic mass466.175842 Da
  • ChemSpider ID392049
  • defined stereocentres - 7 of 7 defined stereocentres


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Featured data source



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

(11b,17a)-17-[(Ethoxycarbonyl)oxy]-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylic Acid Chloromethyl Ester
(11β,17α)-17-[(Éthoxycarbonyl)oxy]-11-hydroxy-3-oxoandrosta-1,4-diène-17-carboxylate de chlorométhyle [French] [ACD/IUPAC Name]
(8S,9S,10R,11S,13S,14S,17R)-17-[(éthoxycarbonyl)oxy]-11-hydroxy-10,13-diméthyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodécahydro-3H-cyclopenta[a]phénanthrène-17-carboxylate de chlorométhyle
17a-Ethoxycarbonyloxy-D'-cortienic Acid Chloromethyl Ester
82034-46-6 [RN]
Androsta-1,4-diene-17-carboxylic acid, 17-((ethoxycarbonyl)oxy)-11-hydroxy-3-oxo-, chloromethyl ester, (11β,17α)-
Androsta-1,4-diene-17-carboxylic acid, 17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxo-, chloromethyl ester, (11β,17α)- [ACD/Index Name]
Chlormethyl-(11β,17α)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxoandrosta-1,4-dien-17-carboxylat [German] [ACD/IUPAC Name]
Chlormethyl-(8S,9S,10R,11S,13S,14S,17R)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-carboxylat
Chloromethyl (11β,17α)-17-[(ethoxycarbonyl)oxy]-11-hydroxy-3-oxoandrosta-1,4-diene-17-carboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CDDD 5604 [DBID]
P 5604 [DBID]
CDDD-5604 [DBID]
D01689 [DBID]
IDR-90102 [DBID]
IDR-90103 [DBID]
P-5604 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Glucocorticoid Receptor MedChem Express HY-17358
      GPCR/G protein MedChem Express HY-17358
      GPCR/G protein; MedChem Express HY-17358
      Loteprednol Etabonate is an anti-inflammatory corticosteroid used in optometry and ophthalmology. MedChem Express
      Loteprednol Etabonate is an anti-inflammatory corticosteroid used in optometry and ophthalmology.; IC50 Value:; Target: Glucocorticoid Receptor; in vitro:; in vivo: Intravenous administration of lote prednol etabonate (5 mg/kg) to dogs revealed a terminal half-life of 2.8 h, a volume of distribution of 3.7 L/kg, and a total body clearance of 0.9 L/h/kg. MedChem Express HY-17358
      Loteprednol Etabonate is an anti-inflammatory corticosteroid used in optometry and ophthalmology.;IC50 Value:;Target: Glucocorticoid Receptor;In vitro:;In vivo: Intravenous administration of loteprednol etabonate (5 mg/kg) to dogs revealed a terminal half-life of 2.8 h, a volume of distribution of 3.7 L/kg, and a total body clearance of 0.9 L/h/kg. Intact loteprednol etabonate was not detectable in the urine. After oral administration of the drug (5 mg/kg) to dogs, only metabolites, but no intact drug, were found in the plasma, an indication for a high first-pass effect. A pronounced binding of the drug to plasma protein (> 90%) and a high erythrocyte-buffer partition coefficient of 7.8 were determined in vitro. MedChem Express HY-17358

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.5±6.0 kJ/mol
Flash Point: 316.7±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 116.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.65
ACD/KOC (pH 5.5): 2012.85
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.65
ACD/KOC (pH 7.4): 2012.85
Polar Surface Area: 99 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 354.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.54E-014  (Modified Grain method)
    Subcooled liquid VP: 7.98E-012 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):  21.37
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1961 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 :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.305E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2018
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6354  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9493  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4165
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1181
 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):  1.06E-009 Pa (7.98E-012 mm Hg)
  Log Koa (Koawin est  ): 13.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E+003 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9859 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 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    :  2453
      Log Koc:  3.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.855E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.170  days   
  Kb Half-Life at pH 7:      11.703  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.325 (BCF = 21.14)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+010  hours   (4.792E+008 days)
    Half-Life from Model Lake : 1.255E+011  hours   (5.228E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0223          3.12         1000       
   Water     12              4.32e+003    1000       
   Soil      87.8            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 3.82e+003 hr




                    

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