ChemSpider 2D Image | (3beta,5xi,9xi)-3-Acetoxy-11-oxoolean-12-en-30-oic acid | C32H48O5

(3β,5ξ,9ξ)-3-Acetoxy-11-oxoolean-12-en-30-oic acid

  • Molecular FormulaC32H48O5
  • Average mass512.721 Da
  • Monoisotopic mass512.350159 Da
  • ChemSpider ID5140951

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-Acetoxy-11-oxoolean-12-en-30-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-Acetoxy-11-oxoolean-12-en-30-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ)-3-acétoxy-11-oxooléan-12-én-30-oïque [French] [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-(acetyloxy)-11-oxo-, (3β,5ξ,9ξ)- [ACD/Index Name]

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

DivK1c_006944 [DBID]
KBio1_001888 [DBID]
KBio2_000818 [DBID]
KBio2_003386 [DBID]
KBio2_005954 [DBID]
KBioSS_000818 [DBID]
SpecPlus_000848 [DBID]
Spectrum_000338 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 183.1±23.6 °C
Index of Refraction: 1.551
Molar Refractivity: 143.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 7.47
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 29917.58
ACD/KOC (pH 5.5): 31769.99
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 474.23
ACD/KOC (pH 7.4): 503.59
Polar Surface Area: 81 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 449.4±5.0 cm3

Click to predict properties on the Chemicalize site


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