ChemSpider 2D Image | (3R,5Z,7E,14xi)-9,10-Secocholesta-5,7,10-triene-3-thiol | C27H44S

(3R,5Z,7E,14ξ)-9,10-Secocholesta-5,7,10-triene-3-thiol

  • Molecular FormulaC27H44S
  • Average mass400.703 Da
  • Monoisotopic mass400.316376 Da
  • ChemSpider ID57496138

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3R,5Z,7E,14ξ)-9,10-Secocholesta-5,7,10-trien-3-thiol [German] [ACD/IUPAC Name]
(3R,5Z,7E,14ξ)-9,10-Secocholesta-5,7,10-triene-3-thiol [ACD/IUPAC Name]
(3R,5Z,7E,14ξ)-9,10-Sécocholesta-5,7,10-triène-3-thiol [French] [ACD/IUPAC Name]
Cyclohexanethiol, 3-[(2E)-2-[(1R,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3Z)- [ACD/Index Name]
3-Thiovitamin D3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 497.8±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 234.6±23.7 °C
Index of Refraction: 1.529
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 11.19
ACD/LogD (pH 5.5): 8.99
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1845452.13
ACD/LogD (pH 7.4): 8.99
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1843858.25
Polar Surface Area: 39 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 36.3±5.0 dyne/cm
Molar Volume: 413.7±5.0 cm3

Click to predict properties on the Chemicalize site


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