ChemSpider 2D Image | (1S,3R,5Z,7E,14xi,17xi,24S)-9,10-Secocholesta-5,7,10-triene-1,3,24-triol | C27H44O3

(1S,3R,5Z,7E,14ξ,17ξ,24S)-9,10-Secocholesta-5,7,10-triene-1,3,24-triol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID23206342

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(1S,3R,5Z,7E,14ξ,17ξ,24S)-9,10-Secocholesta-5,7,10-trien-1,3,24-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,17ξ,24S)-9,10-Secocholesta-5,7,10-triene-1,3,24-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E,14ξ,17ξ,24S)-9,10-Sécocholesta-5,7,10-triène-1,3,24-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(7aR)-octahydro-1-[(1R,4S)-4-hydroxy-1,5-dimethylhexyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S)-5-[2-[(R)-1-((1R,4S)-4-Hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-(4E)-ylidene]-eth-(Z)-ylidene]-4-methylene-cyclohexane-1,3-diol

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: 1.546
Molar Refractivity: 124.3±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): 5.54
ACD/BCF (pH 5.5): 9557.06
ACD/KOC (pH 5.5): 24587.00
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9557.06
ACD/KOC (pH 7.4): 24587.00
Polar Surface Area: 61 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 43.7±5.0 dyne/cm
Molar Volume: 392.7±5.0 cm3

Click to predict properties on the Chemicalize site


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