ChemSpider 2D Image | (3S,5Z,7E,14xi,17xi,24S)-(26,26,26,27,27,27-~2~H_6_)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol | C27H38D6O3

(3S,5Z,7E,14ξ,17ξ,24S)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol

  • Molecular FormulaC27H38D6O3
  • Average mass422.673 Da
  • Monoisotopic mass422.366699 Da
  • ChemSpider ID48244823
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 6 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(3S,5Z,7E,14ξ,17ξ,24S)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-trien-3,24,25-triol [German] [ACD/IUPAC Name]
(3S,5Z,7E,14ξ,17ξ,24S)-(26,26,26,27,27,27-2H6)-9,10-Secocholesta-5,7,10-triene-3,24,25-triol [ACD/IUPAC Name]
(3S,5Z,7E,14ξ,17ξ,24S)-(26,26,26,27,27,27-2H6)-9,10-Sécocholesta-5,7,10-triène-3,24,25-triol [French] [ACD/IUPAC Name]
2,3-Heptane-1,1,1-d3-diol, 2-(methyl-d3)-6-[(4E,7aR)-octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-7a-methyl-1H-inden-1-yl]-, (3S,6R)- [ACD/Index Name]
(24R),24,25-Dihydroxyvitamin D3-26,26,26,27,27,27-d6 solution

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

Density: 1.1±0.1 g/cm3
Boiling Point: 571.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 241.5±20.5 °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: 5.85
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8528.24
ACD/KOC (pH 5.5): 22662.06
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8528.24
ACD/KOC (pH 7.4): 22662.06
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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