ChemSpider 2D Image | (3beta,18xi)-3-(2-Carboxyacetoxy)urs-12-en-28-oic acid | C33H50O6

(3β,18ξ)-3-(2-Carboxyacetoxy)urs-12-en-28-oic acid

  • Molecular FormulaC33H50O6
  • Average mass542.747 Da
  • Monoisotopic mass542.360718 Da
  • ChemSpider ID8590413

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3β,18ξ)-3-(2-Carboxyacetoxy)urs-12-en-28-oic acid [ACD/IUPAC Name]
(3β,18ξ)-3-(2-Carboxyacetoxy)urs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,18ξ)-3-(2-carboxyacétoxy)urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Propanedioic acid, mono[(3β,18ξ)-28-hydroxy-28-oxours-12-en-3-yl] ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 198.1±25.0 °C
Index of Refraction: 1.558
Molar Refractivity: 149.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 9.54
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 1139.43
ACD/KOC (pH 5.5): 513.96
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 79.25
ACD/KOC (pH 7.4): 35.75
Polar Surface Area: 101 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 463.5±5.0 cm3

Click to predict properties on the Chemicalize site


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