ChemSpider 2D Image | Maxacalcitol | C26H42O4

Maxacalcitol

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID4911262
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(1R,3S,5Z)-4-Methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
(1S-(1a(R*),3ab,4E(1S*,3R*,5Z),7aa))-4-Methylene-5-(2-(octahydro-1-(1-(3-hydroxy-3-methylbutoxy)ethyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-1,3-cyclohexanediol
(1S,3R,5Z,7E,20S)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
(1S,3R,5Z,7E,9ξ)-20-(3-hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol
(1S,3R,5Z,7E,9ξ,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-trien-1,3-diol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20S)-20-(3-Hydroxy-3-methylbutoxy)-9,10-secopregna-5,7,10-triene-1,3-diol [ACD/IUPAC Name]
(1S,3R,5Z,7E,9ξ,20S)-20-(3-Hydroxy-3-méthylbutoxy)-9,10-sécoprégna-5,7,10-triène-1,3-diol [French] [ACD/IUPAC Name]
1,25-dihydroxy-22-oxavitamin D3
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
1,3-cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01098 [DBID]
LMST03020060 [DBID]
MC 1275 [DBID]
MC-1275 [DBID]
Sch 209579 [DBID]
Sch-209579 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Maxacalcitol (22-Oxacalcitriol) is non-calcemic vitamin D3 analog and ligand of VDR-like receptors. MedChem Express http://www.medchemexpress.com/Doxercalciferol.html, HY-32339
      Maxacalcitol (22-Oxacalcitriol) is non-calcemic vitamin D3 analog and ligand of VDR-like receptors. ;IC50 value:;Target: Maxacalcitol (22-Oxacalcitriol)suppresses parathyroid hormone (PTH) mRNA expression in vitro and in vivo. Maxacalcitol exhibits similar effects to calcitriol in osteoblast-like cells. Maxacalcitol(22-Oxacalcitriol) inhibits tumor growth of osteosarcoma in vitro in combination with all-trans retinoic acid. MedChem Express HY-32339
      Non-calcemic vitamin D3 (Cat. No. 4156) analog Tocris Bioscience 4160
      Non-calcemic vitamin D3 (Cat. No. 4156) analog and VDR ligand. Suppresses parathyroid hormone (PTH) mRNA expression in vitro and in vivo. Exhibits similar effects to calcitriol (Cat. No. 2551) in oste oblast-like cells. Inhibits tumor growth of osteosarcoma in vitro in combination with all-trans retinoic acid. Tocris Bioscience 4160
      Non-calcemic vitamin D3 (Cat. No. 4156) analog and VDR ligand. Suppresses parathyroid hormone (PTH) mRNA expression in vitro and in vivo. Exhibits similar effects to calcitriol (Cat. No. 2551) in osteoblast-like cells. Inhibits tumor growth of osteosarcoma in vitro in combination with all-trans retinoic acid. Tocris Bioscience 4160
      Nuclear Receptors Tocris Bioscience 4160
      VD/VDR MedChem Express HY-32339
      Vitamin D Receptors Tocris Bioscience 4160
      Vitamin D Related MedChem Express HY-32339
      Vitamin D Related; MedChem Express HY-32339

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 305.4±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 121.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1298.57
ACD/KOC (pH 5.5): 5891.38
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1298.57
ACD/KOC (pH 7.4): 5891.38
Polar Surface Area: 70 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 381.8±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-014  (Modified Grain method)
    Subcooled liquid VP: 8.47E-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):  0.02338
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.969 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 :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1505
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1611  (months      )
   Biowin4 (Primary Survey Model) :   3.1860  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1881
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2326
 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):  1.13E-009 Pa (8.47E-012 mm Hg)
  Log Koa (Koawin est  ): 12.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66E+003 
       Octanol/air (Koa) model:  2.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 331.6226 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.223 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   223.583740 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.381 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    :  5884
      Log Koc:  3.770 

 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 = 3.810 (BCF = 6449)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.872E+005  hours   (2.447E+004 days)
    Half-Life from Model Lake : 6.406E+006  hours   (2.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00144         0.106        1000       
   Water     3.55            1.44e+003    1000       
   Soil      39.4            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 3.53e+003 hr




                    

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