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

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

  • Molecular FormulaC37H60O5
  • Average mass584.869 Da
  • Monoisotopic mass584.444092 Da
  • ChemSpider ID2282193

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

5-{[(3β)-28-Hydroxylup-20(29)-en-3-yl]oxy}-3,3-dimethyl-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[(3β)-28-Hydroxylup-20(29)-en-3-yl]oxy}-3,3-dimethyl-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[(3β)-28-hydroxylup-20(29)-én-3-yl]oxy}-3,3-diméthyl-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanedioic acid, 3,3-dimethyl-, mono[(3β)-28-hydroxylup-20(29)-en-3-yl] ester [ACD/Index Name]
3,3-Dimethyl-pentanedioic acid mono-((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-hydroxymethyl-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-icosahydro-cyclopenta[a]chrysen-9-yl) ester
Butanedioic acid, 3,3-dimethyl-, mono[(3β)-28-hydroxylup-20(29)-en-3-yl ] ester

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

AIDS224376 [DBID]
AIDS-224376 [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: 650.4±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: 191.0±18.1 °C
Index of Refraction: 1.541
Molar Refractivity: 167.7±0.4 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): 8.10
ACD/BCF (pH 5.5): 513808.31
ACD/KOC (pH 5.5): 234870.84
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 8093.86
ACD/KOC (pH 7.4): 3699.85
Polar Surface Area: 84 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 44.9±5.0 dyne/cm
Molar Volume: 533.3±5.0 cm3

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