ChemSpider 2D Image | (1S,3R,5E,7Z,17xi)-9,10-Secocholesta-5,7,10-trien-23-yne-1,3,25-triol | C27H40O3

(1S,3R,5E,7Z,17ξ)-9,10-Secocholesta-5,7,10-trien-23-yne-1,3,25-triol

  • Molecular FormulaC27H40O3
  • Average mass412.605 Da
  • Monoisotopic mass412.297760 Da
  • ChemSpider ID23201277

  • 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

(1S,3R,5E,7Z,17ξ)-9,10-Secocholesta-5,7,10-trien-23-in-1,3,25-triol [German] [ACD/IUPAC Name]
(1S,3R,5E,7Z,17ξ)-9,10-Secocholesta-5,7,10-trien-23-yne-1,3,25-triol [ACD/IUPAC Name]
(1S,3R,5E,7Z,17ξ)-9,10-Sécocholesta-5,7,10-trién-23-yne-1,3,25-triol [French] [ACD/IUPAC Name]
1,3-Cyclohexanediol, 4-methylene-5-[(2Z)-2-[(3aS,7aR)-octahydro-1-[(1R)-5-hydroxy-1,5-dimethyl-3-hexyn-1-yl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5E)- [ACD/Index Name]
(1R,3S)-5-[2-[(3aS,7aR)-1-((R)-5-Hydroxy-1,5-dimethyl-hex-3-ynyl)-7a-methyl-octahydro-inden-(4Z)-ylidene]-eth-(E)-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: 581.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 248.8±24.7 °C
Index of Refraction: 1.566
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4486.57
ACD/KOC (pH 5.5): 14309.80
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4486.56
ACD/KOC (pH 7.4): 14309.76
Polar Surface Area: 61 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 375.2±5.0 cm3

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