ChemSpider 2D Image | 3,3-Dimethyl-5-oxo-5-{[3-oxolup-20(29)-en-28-yl]oxy}pentanoic acid | C37H58O5

3,3-Dimethyl-5-oxo-5-{[3-oxolup-20(29)-en-28-yl]oxy}pentanoic acid

  • Molecular FormulaC37H58O5
  • Average mass582.853 Da
  • Monoisotopic mass582.428406 Da
  • ChemSpider ID414510

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

3,3-Dimethyl-5-oxo-5-{[3-oxolup-20(29)-en-28-yl]oxy}pentanoic acid [ACD/IUPAC Name]
3,3-Dimethyl-5-oxo-5-{[3-oxolup-20(29)-en-28-yl]oxy}pentansäure [German] [ACD/IUPAC Name]
Acide 3,3-diméthyl-5-oxo-5-{[3-oxolup-20(29)-én-28-yl]oxy}pentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3,3-dimethyl-, mono[3-oxolup-20(29)-en-28-yl] ester [ACD/Index Name]
3,3-Dimethyl-pentanedioic acid mono-((1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-9-oxo-icosahydro-cyclopenta[a]chrysen-3a-ylmethyl) ester
4-({[(5S,1R,2R,8R,14R)-1,2,14,18,18-Pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-5-yl]methyl}oxycarbonyl)-3,3-dimethylbutanoic acid
Betulin der.

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

AIDS072139 [DBID]
AIDS-072139 [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: 648.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 191.0±18.1 °C
Index of Refraction: 1.515
Molar Refractivity: 166.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.05
ACD/LogD (pH 5.5): 8.40
ACD/BCF (pH 5.5): 871299.44
ACD/KOC (pH 5.5): 343629.44
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 13729.71
ACD/KOC (pH 7.4): 5414.82
Polar Surface Area: 81 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 550.8±3.0 cm3

Click to predict properties on the Chemicalize site


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