ChemSpider 2D Image | (3alpha,5xi,9xi)-3-Acetoxy-11-oxours-12-en-24-oic acid | C32H48O5

(3α,5ξ,9ξ)-3-Acetoxy-11-oxours-12-en-24-oic acid

  • Molecular FormulaC32H48O5
  • Average mass512.721 Da
  • Monoisotopic mass512.350159 Da
  • ChemSpider ID24022866

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(3α,5ξ,9ξ)-3-Acetoxy-11-oxours-12-en-24-oic acid [ACD/IUPAC Name]
(3α,5ξ,9ξ)-3-Acetoxy-11-oxours-12-en-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5ξ,9ξ)-3-acétoxy-11-oxours-12-én-24-oïque [French] [ACD/IUPAC Name]
Urs-12-en-24-oic acid, 3-(acetyloxy)-11-oxo-, (3α,5ξ,9ξ)- [ACD/Index Name]
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
(3R,4R,6aR,6bS,8aR,11R,12S,12aR,14bS)-3-(acetyloxy)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicene-4-carboxylic acid
3α-Acetoxy-11-keto-β-boswellic acid
67416-61-9 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 600.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 184.4±25.0 °C
Index of Refraction: 1.549
Molar Refractivity: 143.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 8.00
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 20878.27
ACD/KOC (pH 5.5): 19098.69
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 342.36
ACD/KOC (pH 7.4): 313.18
Polar Surface Area: 81 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 45.7±5.0 dyne/cm
Molar Volume: 450.2±5.0 cm3

Click to predict properties on the Chemicalize site


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