ChemSpider 2D Image | (17xi,20xi)-9,10-Secocholesta-5,7,10-triene-3,25,26-triol | C27H44O3

(17ξ,20ξ)-9,10-Secocholesta-5,7,10-triene-3,25,26-triol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID78431693

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

(17ξ,20ξ)-9,10-Secocholesta-5,7,10-trien-3,25,26-triol [German] [ACD/IUPAC Name]
(17ξ,20ξ)-9,10-Secocholesta-5,7,10-triene-3,25,26-triol [ACD/IUPAC Name]
(17ξ,20ξ)-9,10-Sécocholesta-5,7,10-triène-3,25,26-triol [French] [ACD/IUPAC Name]
1,2-Heptanediol, 2-methyl-6-[(3aS,7aR)-octahydro-4-[2-(5-hydroxy-2-methylenecyclohexylidene)ethylidene]-7a-methyl-1H-inden-1-yl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 575.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.0±6.0 kJ/mol
Flash Point: 243.7±20.5 °C
Index of Refraction: 1.549
Molar Refractivity: 124.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10891.96
ACD/KOC (pH 5.5): 26999.10
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10891.96
ACD/KOC (pH 7.4): 26999.10
Polar Surface Area: 61 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 391.3±5.0 cm3

Click to predict properties on the Chemicalize site


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