ChemSpider 2D Image | (3beta,5alpha,12beta)-12-Acetoxy-3,20-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oic acid | C29H40O9

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

  • Molecular FormulaC29H40O9
  • Average mass532.622 Da
  • Monoisotopic mass532.267212 Da
  • ChemSpider ID9618843

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(3β,5α,12β)-12-Acetoxy-3,20-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-oic acid [ACD/IUPAC Name]
(3β,5α,12β)-12-Acetoxy-3,20-dihydroxy-4,4,14-trimethyl-7,11,15-trioxochol-8-en-24-säure [German] [ACD/IUPAC Name]
Acide (3β,5α,12β)-12-acétoxy-3,20-dihydroxy-4,4,14-triméthyl-7,11,15-trioxochol-8-én-24-oïque [French] [ACD/IUPAC Name]
Chol-8-en-24-oic acid, 12-(acetyloxy)-3,20-dihydroxy-4,4,14-trimethyl-7,11,15-trioxo-, (3β,5α,12β)- [ACD/Index Name]
20-hydroxylucidenic acid E2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 702.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.4±6.0 kJ/mol
Flash Point: 226.3±26.4 °C
Index of Refraction: 1.574
Molar Refractivity: 134.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 5.24
ACD/KOC (pH 5.5): 58.31
ACD/LogD (pH 7.4): -0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 407.4±5.0 cm3

Click to predict properties on the Chemicalize site


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