ChemSpider 2D Image | Methyl (13xi,17xi,18xi)-3-acetoxyursan-28-oate | C33H54O4

Methyl (13ξ,17ξ,18ξ)-3-acetoxyursan-28-oate

  • Molecular FormulaC33H54O4
  • Average mass514.779 Da
  • Monoisotopic mass514.402222 Da
  • ChemSpider ID2033431

  • defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(13ξ,17ξ,18ξ)-3-Acétoxyursan-28-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (13ξ,17ξ,18ξ)-3-acetoxyursan-28-oate [ACD/IUPAC Name]
Methyl-(13ξ,17ξ,18ξ)-3-acetoxyursan-28-oat [German] [ACD/IUPAC Name]
Ursan-28-oic acid, 3-(acetyloxy)-, methyl ester, (13ξ,17ξ,18ξ)- [ACD/Index Name]
METHYL (1S,2R,6AR,6AR,6BR,8AR,12AR)-10-ACETYLOXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14,14A,14B-HEXADECAHYDRO-1H-PICENE-4A-CARBOXYLATE
methyl 3-(acetyloxy)ursan-28-oate
methyl 3-(acetyloxy)ursan-28-oate (en)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 535.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 251.4±21.0 °C
Index of Refraction: 1.523
Molar Refractivity: 148.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 10.72
ACD/LogD (pH 5.5): 9.95
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6130927.00
ACD/LogD (pH 7.4): 9.95
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6130927.00
Polar Surface Area: 53 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 485.6±5.0 cm3

Click to predict properties on the Chemicalize site


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