ChemSpider 2D Image | (3R,5E,7E,14xi,17xi,20xi)-9,10-Secocholesta-5,7,10-triene-1,3,24,25-tetrol | C27H44O4

(3R,5E,7E,14ξ,17ξ,20ξ)-9,10-Secocholesta-5,7,10-triene-1,3,24,25-tetrol

  • Molecular FormulaC27H44O4
  • Average mass432.636 Da
  • Monoisotopic mass432.323975 Da
  • ChemSpider ID31044686

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 7 defined stereocentres

More details:

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

(3R,5E,7E,14ξ,17ξ,20ξ)-9,10-Secocholesta-5,7,10-trien-1,3,24,25-tetrol [German] [ACD/IUPAC Name]
(3R,5E,7E,14ξ,17ξ,20ξ)-9,10-Secocholesta-5,7,10-triene-1,3,24,25-tetrol [ACD/IUPAC Name]
(3R,5E,7E,14ξ,17ξ,20ξ)-9,10-Sécocholesta-5,7,10-triène-1,3,24,25-tétrol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[(7aR)-1-(4,5-dihydroxy-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,5E)- [ACD/Index Name]
(24R)-1(α),24,25-TRIHYDROXYVITAMIN D3*

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

Density: 1.1±0.1 g/cm3
Boiling Point: 607.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 258.5±26.1 °C
Index of Refraction: 1.559
Molar Refractivity: 125.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1140.59
ACD/KOC (pH 5.5): 5369.00
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1140.59
ACD/KOC (pH 7.4): 5369.00
Polar Surface Area: 81 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 389.8±5.0 cm3

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