ChemSpider 2D Image | 5-{[(3beta)-3-Hydroxylup-20(29)-en-28-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid | C37H60O5

5-{[(3β)-3-Hydroxylup-20(29)-en-28-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid

  • Molecular FormulaC37H60O5
  • Average mass584.869 Da
  • Monoisotopic mass584.444092 Da
  • ChemSpider ID414509

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

5-{[(3β)-3-Hydroxylup-20(29)-en-28-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(3β)-3-Hydroxylup-20(29)-en-28-yl]oxy}-3,3-dimethyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(3β)-3-hydroxylup-20(29)-én-28-yl]oxy}-3,3-diméthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3,3-dimethyl-, mono[(3β)-3-hydroxylup-20(29)-en-28-yl] ester [ACD/Index Name]
3,3-Dimethyl-pentanedioic acid mono-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-3a-ylmethyl) ester
4-({[(5S,17S,1R,2R,8R,14R)-17-Hydroxy-1,2,14,18,18-pentamethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-5-yl]methyl}oxycarbonyl)-3,3-dimethylbutanoic acid
Betulin der.
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL266914/

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

AIDS072138 [DBID]
AIDS-072138 [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: 650.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±6.0 kJ/mol
Flash Point: 190.9±18.1 °C
Index of Refraction: 1.520
Molar Refractivity: 167.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.63
ACD/LogD (pH 5.5): 8.11
ACD/BCF (pH 5.5): 518360.09
ACD/KOC (pH 5.5): 236951.55
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 8168.19
ACD/KOC (pH 7.4): 3733.82
Polar Surface Area: 84 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 551.3±3.0 cm3

Click to predict properties on the Chemicalize site


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