ChemSpider 2D Image | (3S,5Z,7E)-(26,26,26,27,27,27-~2~H_6_)-9,10-Secocholesta-5,7,10-triene-3,25-diol | C27H38D6O2


  • Molecular FormulaC27H38D6O2
  • Average mass406.674 Da
  • Monoisotopic mass406.371796 Da
  • ChemSpider ID28637807
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3S,5Z,7E)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-trien-3,25-diol [German] [ACD/IUPAC Name]
(3S,5Z,7E)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-triene-3,25-diol [ACD/IUPAC Name]
(3S,5Z,7E)-(26,26,26,27,27,27-2H6)-9,10-Sécocholesta-5,7,10-triène-3,25-diol [French] [ACD/IUPAC Name]
1H-Indene-1-pentanol, octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-ε,7a-dimethyl-α,α-di(methyl-d3)-, (εR,1R,3aS,4E,7aR)- [ACD/Index Name]
200-578-6 [EINECS]
78782-98-6 [RN]
MFCD00867077 [MDL number]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Calcifediol-D6 is the deuterated form of Calcifediol(25-hydroxy Vitamin D3), which is a prehormone that is produced in the liver by hydroxylation of vitamin D3 (cholecalciferol) by the enzyme cholecalciferol 25-hydroxylase ; IC50 value:; Target: ; This metabolite is being measured by physicians worldwide to determine a patient's vitamin d status.Calcifediol is then converted in the kidneys (by the enzyme 25(OH)D-1?-hydroxylase) into calcitriol (1,25-(OH)2D3), a secosteroid hormone that is the active form of vitamin D. MedChem Express HY-13332
      VD/VDR MedChem Express HY-13332
      Vitamin D Related MedChem Express HY-13332
      Vitamin D Related; MedChem Express HY-13332

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

Density: 1.0±0.1 g/cm3
Boiling Point: 529.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 221.4±20.0 °C
Index of Refraction: 1.536
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.53
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 122535.14
ACD/KOC (pH 5.5): 152670.42
ACD/LogD (pH 7.4): 7.00
ACD/BCF (pH 7.4): 122535.14
ACD/KOC (pH 7.4): 152670.42
Polar Surface Area: 40 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 394.0±5.0 cm3

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