ChemSpider 2D Image | (3beta)-3-{[(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy}lupan-28-oic acid | C40H62O6

(3β)-3-{[(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy}lupan-28-oic acid

  • Molecular FormulaC40H62O6
  • Average mass638.917 Da
  • Monoisotopic mass638.454651 Da
  • ChemSpider ID410744

  • defined stereocentres - 10 of 12 defined stereocentres

More details:

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

(3β)-3-{[(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy}lupan-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[(4,7,7-Trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy}lupan-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-{[(4,7,7-triméthyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy}lupan-28-oïque [French] [ACD/IUPAC Name]
Lupan-28-oic acid, 3-[[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-1-yl)carbonyl]oxy]-, (3β)- [ACD/Index Name]
3-O-(1'-S)-(-)-camphanoyl-dihydrobetulinic acid
dihydrobetulinic acid
Triterpenoid [Wiki]

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

AIDS051810 [DBID]
AIDS-051810 [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: 681.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 198.4±18.1 °C
Index of Refraction: 1.555
Molar Refractivity: 178.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 10.58
ACD/LogD (pH 5.5): 8.78
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 570415.44
ACD/LogD (pH 7.4): 6.98
ACD/BCF (pH 7.4): 27221.39
ACD/KOC (pH 7.4): 9016.34
Polar Surface Area: 90 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 47.1±5.0 dyne/cm
Molar Volume: 555.5±5.0 cm3

Click to predict properties on the Chemicalize site


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