ChemSpider 2D Image | (1S,3R,5E,7E,13xi,14xi,17xi,22E,24R)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol | C27H40O3

(1S,3R,5E,7E,13ξ,14ξ,17ξ,22E,24R)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID23359924

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(1S,3R,5E,7E,13ξ,14ξ,17ξ,22E,24R)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraen-1,3,24-triol [German] [ACD/IUPAC Name]
(1S,3R,5E,7E,13ξ,14ξ,17ξ,22E,24R)-26,27-Cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol [ACD/IUPAC Name]
(1S,3R,5E,7E,13ξ,14ξ,17ξ,22E,24R)-26,27-Cyclo-9,10-sécocholesta-5,7,10,22-tétraène-1,3,24-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[1-[(1R,2E,4R)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5E)- [ACD/Index Name]
112828-00-9 [RN]
Calcipotriene [USAN]
Calcipotriol [INN] [JAN] [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 582.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.9±6.0 kJ/mol
Flash Point: 250.6±24.7 °C
Index of Refraction: 1.580
Molar Refractivity: 122.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3886.36
ACD/KOC (pH 5.5): 12911.87
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3886.36
ACD/KOC (pH 7.4): 12911.87
Polar Surface Area: 61 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 367.2±5.0 cm3

Click to predict properties on the Chemicalize site


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