ChemSpider 2D Image | CALCITRIOL-D6 | C27H38D6O3

CALCITRIOL-D6

  • Molecular FormulaC27H38D6O3
  • Average mass422.673 Da
  • Monoisotopic mass422.366699 Da
  • ChemSpider ID28637816

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,3R,5Z,7E)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E)-(26,26,26,27,27,27-2H6)-9,10-Sécocholesta-5,7,10-triène-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1-methyl-5-(methyl-d3)hexyl-6,6,6-d3]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
78782-99-7 [RN]
CALCITRIOL-D6
(1R,?3S,?5Z)?-4-?methylene-?5-?[(2E)?-?2-?[(1R,?3aS,?7aR)?-?octahydro-?1-?[(1R)?-?5-?hydroxy-?1-?methyl-?5-?(methyl-?d3)?hexyl-?6,?6,?6-?d3]?-?7a-?methyl-?4H-?inden-?4-?ylidene]?ethylidene]?-?1,?3-?Cyclohexanediol
(1R,3S,5Z)-4-methylene-5-[(2E)-2-[(1R,3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1-methyl-5-(methyl-d3)hexyl-6,6,6-d3]-7a-methyl-4H-inden-4-ylidene]ethylidene]-1,3-cyclohexanediol
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
[78782-99-7] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Calcitriol D6 is the deuterated form of Calcitriol(1,25-Dihydroxyvitamin D3; Rocaltrol ), which is the hormonally active form of vitamin D, Calcitriol is the active metabolite of vitamin D3 that activates the vitamin D receptor (VDR).; IC50 value:; Target: vitamin D receptor; Calcitriol(1,25-Dihydroxyvitamin D3; Rocaltrol ) displays calcemic actions. MedChem Express HY-76814
      Calcitriol D6 is the deuterated form of Calcitriol(1,25-Dihydroxyvitamin D3; Rocaltrol ), which is the hormonally active form of vitamin D, Calcitriol is the active metabolite of vitamin D3 that activates the vitamin D receptor (VDR).;IC50 value:;Target: vitamin D receptorCalcitriol(1,25-Dihydroxyvitamin D3; Rocaltrol ) displays calcemic actions. Calcitriol stimulates intestinal and renal Ca2+ absorption and regulates bone Ca2+ turnover. Calcitriol (1,25-Dihydroxyvitamin D3; Rocaltrol )exhibits antitumor activity; Calcitriol(1,25-Dihydroxyvitamin D3; Rocaltrol ) inhibits in vivo and in vitro cell proliferation in a wide range of cells including breast, prostate, colon, skin and brain carcinomas and myeloid leukemia cells. MedChem Express HY-76814
      VD/VDR MedChem Express HY-76814
      Vitamin D Related MedChem Express HY-76814
      Vitamin D Related; MedChem Express HY-76814

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

Density: 1.1±0.1 g/cm3
Boiling Point: 565.0±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: 238.4±24.7 °C
Index of Refraction: 1.547
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11141.07
ACD/KOC (pH 5.5): 27439.70
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11141.07
ACD/KOC (pH 7.4): 27439.70
Polar Surface Area: 61 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 391.9±5.0 cm3

Click to predict properties on the Chemicalize site


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