ChemSpider 2D Image | (1S,3R,5E,7E)-(26,26,26,27,27,27-~2~H_6_)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol | C27H38D6O3

(1S,3R,5E,7E)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol

  • Molecular FormulaC27H38D6O3
  • Average mass422.673 Da
  • Monoisotopic mass422.366699 Da
  • ChemSpider ID35466859

  • 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,5E,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,5E,7E)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-triene-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5E,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,5E)- [ACD/Index Name]
78782-99-7 [RN]
CALCITRIOL-D6

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

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