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Paricalcitol

Molecular FormulaC₂₇H₄₄O₃
Average mass416.637 Da
Monoisotopic mass416.329041 Da
ChemSpider ID4444552

- Double-bond stereo
- 7 of 7 defined stereocentres

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Featured data source

Names and Synonyms
Database ID(s)

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

(1a,3b,7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol

(1R,3R)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4S)-5-Hydroxy-1,4,5-trimethylhex-2-en-1-yl]-7a-methyloctahydro-4H-inden-4-yliden}ethyliden]cyclohexan-1,3-diol

(1R,3R)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethylhex-2-en-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]cyclohexane-1,3-diol

(1R,3R)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4S)-5-hydroxy-1,4,5-triméthylhex-2-én-1-yl]-7a-méthyloctahydro-4H-indén-4-ylidène}éthylidène]cyclohexane-1,3-diol

(1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}cyclohexane-1,3-diol

(1R,3R,7E,17β)-17-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethylhex-2-en-1-yl]-9,10-secoestra-5,7-diene-1,3-diol

(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]

(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethyl-3-hepten-2-yl]-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]

(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-diméthyl-3-heptén-2-yl]-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]

(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-dien-1,3-diol

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(1R,3R,7E,17β)-17-[(2R,3E,5S)-6-Hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

(1α,3β,7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol

(7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1a,3b,25-triol

1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R)- [ACD/Index Name]

1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3R,5Z)-

131918-61-1 [RN]

19-Nor-1a,25-dihydroxyvitamin D2

9,10-secoestra-5,7-diene-1,3-diol, 17-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexenyl]-, (1R,3R,7E,17β)-

paricalcitol [French] [INN]

paricalcitol [Spanish] [INN]

Paricalcitol [USAN] [Wiki]

paricalcitolum [Latin] [INN]

Zemplar [Trade name]

(1R,3R)-5-(2-((1R,3aS,7aR,E)-1-((2R,5S,E)-6-hydroxy-5,6-dimethylhept-3-en-2-yl)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)cyclohexane-1,3-diol

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R,2E,4S)-5-hydroxy-1,4,5-trimethyl-2-hexen-1-yl]-7a-methyl-4H-inden-4-1,3-cyclohexanediol

(1R,3R,7E)-17β-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

(1R,3R,7E,17b)-17-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-9,10-secoestra-5,7-diene-1,3-diol

(7E,22E)-19-Nor-9,10-secoergosta-5,7,22-triene-1α,3β,25-triol

[131918-61-1] [RN]

19-nor-1,25-(OH)2D2

19-Nor-1α,25-dihydroxyvitamin D2

19-Nor-9,10-secoergosta-5,7,22-triene-1,3,25-triol, (1α,3β,7E,22E)-

2070009-67-3 [RN]

3430-22-6 [RN]

C084656

CCPA |

MFCD08067734

Paracalcin

paricalcitol labeled d6

Paricalcitol-D6

paricalcitolum

RC9720000

Zemplar®

парикальцитол [Russian]

باريكالسيتول [Arabic]

帕立骨化醇 [Chinese]

Less...

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

6702D36OG5 [DBID]

7688 [DBID]

ABT-358 [DBID]

C08127 [DBID]

D00930 [DBID]

LS-172812 [DBID]

UNII:6702D36OG5 [DBID]

UNII-6702D36OG5 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Solubility:
  
  H2O: >10 mg/mL MedChem Express HY-50919
  
  Soluble to 5 mM in DMSO Tocris Bioscience 4161

Miscellaneous

Safety:

H05BX02 Wikidata Q155746

Bio Activity:

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

Density:	1.1±0.1 g/cm³
Boiling Point:	564.8±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization:	97.5±6.0 kJ/mol
Flash Point:	238.3±24.7 °C
Index of Refraction:	1.609
Molar Refractivity:	128.6±0.3 cm³
#H bond acceptors:	3
#H bond donors:	3
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.83
ACD/LogD (pH 5.5):	5.35
ACD/BCF (pH 5.5):	6842.96
ACD/KOC (pH 5.5):	19357.91
ACD/LogD (pH 7.4):	5.35
ACD/BCF (pH 7.4):	6842.96
ACD/KOC (pH 7.4):	19357.91
Polar Surface Area:	61 Å²
Polarizability:	51.0±0.5 10^-24cm³
Surface Tension:	54.7±3.0 dyne/cm
Molar Volume:	371.4±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 9.13E-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):  0.001165
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8058 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.052E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -4.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1741  (months      )
   Biowin4 (Primary Survey Model) :   3.1986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0632
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3928
 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):  1.22E-009 Pa (9.13E-012 mm Hg)
  Log Koa (Koawin est  ): 12.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+003 
       Octanol/air (Koa) model:  0.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 362.3420 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 369.9420 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.254 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.817 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1013.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =  1020.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.629 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.618 Min (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    :  1.072E+005
      Log Koc:  5.030 

 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 = 4.268 (BCF = 1.852e+004)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3172  hours   (132.2 days)
    Half-Life from Model Lake : 3.478E+004  hours   (1449 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.000272        0.0261       1000       
   Water     1.47            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.62e+003 hr

Click to predict properties on the Chemicalize site

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Paricalcitol

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