ChemSpider 2D Image | (3beta,5alpha,7beta,12beta)-12-Acetoxy-3,7,20-trihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid | C29H42O9

(3β,5α,7β,12β)-12-Acetoxy-3,7,20-trihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid

  • Molecular FormulaC29H42O9
  • Average mass534.638 Da
  • Monoisotopic mass534.282898 Da
  • ChemSpider ID9366927

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3β,5α,7β,12β)-12-Acetoxy-3,7,20-trihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-oic acid [ACD/IUPAC Name]
(3β,5α,7β,12β)-12-Acetoxy-3,7,20-trihydroxy-4,4,14-trimethyl-11,15-dioxochol-8-en-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5α,7β,12β)-12-acétoxy-3,7,20-trihydroxy-4,4,14-triméthyl-11,15-dioxochol-8-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 12-(acetyloxy)-3,7,20-trihydroxy-4,4,14-trimethyl-11,15-dioxo-, (3β,5α,7β,12β)- [ACD/Index Name]
20-hydroxylucidenic acid P

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

Density: 1.3±0.1 g/cm3
Boiling Point: 716.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.6±6.0 kJ/mol
Flash Point: 230.9±26.4 °C
Index of Refraction: 1.580
Molar Refractivity: 135.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 25.17
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 408.4±5.0 cm3

Click to predict properties on the Chemicalize site


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