ChemSpider 2D Image | Adhyperforin | C36H54O4

Adhyperforin

  • Molecular FormulaC36H54O4
  • Average mass550.812 Da
  • Monoisotopic mass550.402222 Da
  • ChemSpider ID25066875
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,5S,6R,7S)-4-Hydroxy-6-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1R,5S,6R,7S)-4-Hydroxy-6-methyl-5-(2-methylbutanoyl)-1,3,7-tris(3-methyl-2-buten-1-yl)-6-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1R,5S,6R,7S)-4-Hydroxy-6-méthyl-5-(2-méthylbutanoyl)-1,3,7-tris(3-méthyl-2-butén-1-yl)-6-(4-méthyl-3-pentén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
Adhyperforin [Wiki]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxobutyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 627.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 347.2±28.0 °C
Index of Refraction: 1.517
Molar Refractivity: 165.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 12.83
ACD/LogD (pH 5.5): 9.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1284203.88
ACD/LogD (pH 7.4): 7.81
ACD/BCF (pH 7.4): 107181.28
ACD/KOC (pH 7.4): 22152.96
Polar Surface Area: 71 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 547.6±3.0 cm3

Click to predict properties on the Chemicalize site





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