ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R,3S)-3-Butyl-5-ethyl-5-hydroxy-2-heptanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C32H54O3

(1R,3R,7E,17β)-17-[(2R,3S)-3-Butyl-5-ethyl-5-hydroxy-2-heptanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC32H54O3
  • Average mass486.769 Da
  • Monoisotopic mass486.407288 Da
  • ChemSpider ID28521921

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,3R,7E,17β)-17-[(2R,3S)-3-Butyl-5-ethyl-5-hydroxy-2-heptanyl]-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3S)-3-Butyl-5-ethyl-5-hydroxy-2-heptanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3S)-3-Butyl-5-éthyl-5-hydroxy-2-heptanyl]-2-méthylène-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
(1r,3r,7e,17β)-17-[(2r,3s)-3-Butyl-5-Ethyl-5-Hydroxyheptan-2-Yl]-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2S)-2-butyl-4-ethyl-4-hydroxy-1-methylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-methylene-, (1R,3R)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 620.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 249.2±26.1 °C
Index of Refraction: 1.536
Molar Refractivity: 147.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.77
ACD/LogD (pH 5.5): 7.83
ACD/BCF (pH 5.5): 528962.56
ACD/KOC (pH 5.5): 434909.25
ACD/LogD (pH 7.4): 7.83
ACD/BCF (pH 7.4): 528962.56
ACD/KOC (pH 7.4): 434909.25
Polar Surface Area: 61 Å2
Polarizability: 58.5±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 473.0±5.0 cm3

Click to predict properties on the Chemicalize site


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