ChemSpider 2D Image | 3-Methylbutyl (3beta)-3,23,30-trihydroxylup-20(29)-en-28-oate | C35H58O5

3-Methylbutyl (3β)-3,23,30-trihydroxylup-20(29)-en-28-oate

  • Molecular FormulaC35H58O5
  • Average mass558.832 Da
  • Monoisotopic mass558.428406 Da
  • ChemSpider ID26341106

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β)-3,23,30-Trihydroxylup-20(29)-én-28-oate de 3-méthylbutyle [French] [ACD/IUPAC Name]
3-Methylbutyl (3β)-3,23,30-trihydroxylup-20(29)-en-28-oate [ACD/IUPAC Name]
3-Methylbutyl-(3β)-3,23,30-trihydroxylup-20(29)-en-28-oat [German] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3,23,30-trihydroxy-, 3-methylbutyl ester, (3β)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 632.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 188.0±19.4 °C
Index of Refraction: 1.530
Molar Refractivity: 159.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.03
ACD/LogD (pH 5.5): 7.00
ACD/BCF (pH 5.5): 123152.88
ACD/KOC (pH 5.5): 153221.06
ACD/LogD (pH 7.4): 7.00
ACD/BCF (pH 7.4): 123152.88
ACD/KOC (pH 7.4): 153221.06
Polar Surface Area: 87 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 516.7±3.0 cm3

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