ChemSpider 2D Image | (1S,3R,5Z,7E,13xi,14xi)-9,10-Secocholesta-5,7,10,16-tetraen-23-yne-1,3,25-triol | C27H38O3

(1S,3R,5Z,7E,13ξ,14ξ)-9,10-Secocholesta-5,7,10,16-tetraen-23-yne-1,3,25-triol

  • Molecular FormulaC27H38O3
  • Average mass410.589 Da
  • Monoisotopic mass410.282104 Da
  • ChemSpider ID23131172

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(1S,3R,5Z,7E,13ξ,14ξ)-9,10-Secocholesta-5,7,10,16-tetraen-23-in-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5Z,7E,13ξ,14ξ)-9,10-Secocholesta-5,7,10,16-tetraen-23-yne-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5Z,7E,13ξ,14ξ)-9,10-Sécocholesta-5,7,10,16-tétraén-23-yne-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 5-[(2E)-2-[3,3a,5,6,7,7a-hexahydro-1-[(1R)-5-hydroxy-1,5-dimethyl-3-hexyn-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- [ACD/Index Name]
(1R,3S)-5-[2-[1-((R)-5-Hydroxy-1,5-dimethyl-hex-3-ynyl)-7a-methyl-3,3a,5,6,7,7a-hexahydro-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: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 101.1±6.0 kJ/mol
Flash Point: 254.4±24.7 °C
Index of Refraction: 1.578
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3254.14
ACD/KOC (pH 5.5): 11370.93
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3254.13
ACD/KOC (pH 7.4): 11370.91
Polar Surface Area: 61 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 367.8±5.0 cm3

Click to predict properties on the Chemicalize site


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