ChemSpider 2D Image | (3beta,5alpha,7beta)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochola-8,20-dien-24-oic acid | C27H38O6

(3β,5α,7β)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochola-8,20-dien-24-oic acid

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID78438093

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3β,5α,7β)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochola-8,20-dien-24-oic acid [ACD/IUPAC Name]
(3β,5α,7β)-3,7-Dihydroxy-4,4,14-trimethyl-11,15-dioxochola-8,20-dien-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5α,7β)-3,7-dihydroxy-4,4,14-triméthyl-11,15-dioxochola-8,20-dién-24-oïque [French] [ACD/IUPAC Name]
Chola-8,20-dien-24-oic acid, 3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxo-, (3β,5α,7β)- [ACD/Index Name]
20(21)-dehydrolucidenic acid N

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

Density: 1.2±0.1 g/cm3
Boiling Point: 651.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.9±6.0 kJ/mol
Flash Point: 361.6±28.0 °C
Index of Refraction: 1.577
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 17.15
ACD/KOC (pH 5.5): 146.50
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.31
Polar Surface Area: 112 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 370.4±5.0 cm3

Click to predict properties on the Chemicalize site


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