ChemSpider 2D Image | (1R,3R,7E,17beta)-17-[(2R,3R)-3-Butyl-6-hydroxy-6-methyl-2-heptanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol | C31H52O3

(1R,3R,7E,17β)-17-[(2R,3R)-3-Butyl-6-hydroxy-6-methyl-2-heptanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol

  • Molecular FormulaC31H52O3
  • Average mass472.743 Da
  • Monoisotopic mass472.391632 Da
  • ChemSpider ID34257917

  • 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,3R)-3-Butyl-6-hydroxy-6-methyl-2-heptanyl]-2-methylen-9,10-secoestra-5,7-dien-1,3-diol [German] [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3R)-3-Butyl-6-hydroxy-6-methyl-2-heptanyl]-2-methylene-9,10-secoestra-5,7-diene-1,3-diol [ACD/IUPAC Name]
(1R,3R,7E,17β)-17-[(2R,3R)-3-Butyl-6-hydroxy-6-méthyl-2-heptanyl]-2-méthylène-9,10-sécoestra-5,7-diène-1,3-diol [French] [ACD/IUPAC Name]
(1r,3r,7e,17β)-17-[(2r,3r)-3-Butyl-6-Hydroxy-6-Methylheptan-2-Yl]-2-Methylidene-9,10-Secoestra-5,7-Diene-1,3-Diol
1,3-Cyclohexanediol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2R)-2-butyl-5-hydroxy-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-2-methylene-, (1R,3R)- [ACD/Index Name]
YA1

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

Density: 1.0±0.1 g/cm3
Boiling Point: 609.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 247.5±26.1 °C
Index of Refraction: 1.538
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.23
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 216772.30
ACD/KOC (pH 5.5): 229660.78
ACD/LogD (pH 7.4): 7.32
ACD/BCF (pH 7.4): 216772.30
ACD/KOC (pH 7.4): 229660.78
Polar Surface Area: 61 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 457.0±5.0 cm3

Click to predict properties on the Chemicalize site


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