ChemSpider 2D Image | (5xi,8xi,13xi,17xi,18xi)-3-[(3-Carboxypropanoyl)oxy]olean-9(11)-en-30-oic acid | C34H52O6

(5ξ,8ξ,13ξ,17ξ,18ξ)-3-[(3-Carboxypropanoyl)oxy]olean-9(11)-en-30-oic acid

  • Molecular FormulaC34H52O6
  • Average mass556.773 Da
  • Monoisotopic mass556.376404 Da
  • ChemSpider ID2343133

  • defined stereocentres - 3 of 9 defined stereocentres

More details:

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

(5ξ,8ξ,13ξ,17ξ,18ξ)-3-[(3-Carboxypropanoyl)oxy]olean-9(11)-en-30-oic acid [ACD/IUPAC Name]
(5ξ,8ξ,13ξ,17ξ,18ξ)-3-[(3-Carboxypropanoyl)oxy]olean-9(11)-en-30-säure [German] [ACD/IUPAC Name]
Acide (5ξ,8ξ,13ξ,17ξ,18ξ)-3-[(3-carboxypropanoyl)oxy]oléan-9(11)-én-30-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(5ξ,8ξ,13ξ,17ξ,18ξ)-30-hydroxy-30-oxoolean-9(11)-en-3-yl] ester [ACD/Index Name]
107990-93-2 [RN]

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

ISF 2715 [DBID]
Isf-2715 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 653.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±6.0 kJ/mol
Flash Point: 198.9±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.54
ACD/LogD (pH 5.5): 7.15
ACD/BCF (pH 5.5): 54943.38
ACD/KOC (pH 5.5): 24414.27
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 95.59
ACD/KOC (pH 7.4): 42.48
Polar Surface Area: 101 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 478.7±5.0 cm3

Click to predict properties on the Chemicalize site


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