ChemSpider 2D Image | (1R,3R,6Z,13alpha,20xi)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol | C27H44O3

(1R,3R,6Z,13α,20ξ)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol

  • Molecular FormulaC27H44O3
  • Average mass416.637 Da
  • Monoisotopic mass416.329041 Da
  • ChemSpider ID107448872

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1R,3R,6Z,13α,20ξ)-9,10-Secocholesta-5(10),6,8-trien-1,3,25-triol [German] [ACD/IUPAC Name]
(1R,3R,6Z,13α,20ξ)-9,10-Secocholesta-5(10),6,8-triene-1,3,25-triol [ACD/IUPAC Name]
(1R,3R,6Z,13α,20ξ)-9,10-Sécocholesta-5(10),6,8-triène-1,3,25-triol [French] [ACD/IUPAC Name]
4-Cyclohexene-1,3-diol, 5-[(Z)-2-[(1R,3aR,7aS)-2,3,3a,6,7,7a-hexahydro-1-(5-hydroxy-1,5-dimethylhexyl)-7a-methyl-1H-inden-4-yl]ethenyl]-4-methyl-, (1R,3R)- [ACD/Index Name]
66760-29-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.4±6.0 kJ/mol
Flash Point: 238.2±24.7 °C
Index of Refraction: 1.606
Molar Refractivity: 128.3±0.3 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): 5.70
ACD/BCF (pH 5.5): 12533.27
ACD/KOC (pH 5.5): 29852.67
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12533.27
ACD/KOC (pH 7.4): 29852.67
Polar Surface Area: 61 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 372.2±3.0 cm3

Click to predict properties on the Chemicalize site


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