ChemSpider 2D Image | (3beta,12beta)-12-Acetoxy-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oic acid | C29H40O8

(3β,12β)-12-Acetoxy-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oic acid

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID114545043

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,12β)-12-Acetoxy-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oic acid [ACD/IUPAC Name]
(3β,12β)-12-Acetoxy-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-säure [German] [ACD/IUPAC Name]
Acide (3β,12β)-12-acétoxy-3-hydroxy-4,4,14-triméthyl-7,11,15-trioxochol-8-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 12-(acetyloxy)-3-hydroxy-4,4,14-trimethyl-7,11,15-trioxo-, (3β,12β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.6±6.0 kJ/mol
Flash Point: 212.6±25.0 °C
Index of Refraction: 1.561
Molar Refractivity: 132.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 30.06
ACD/KOC (pH 5.5): 227.51
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.61
Polar Surface Area: 135 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 410.4±5.0 cm3

Click to predict properties on the Chemicalize site


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