ChemSpider 2D Image | Ethyl (13xi)-2-cyano-3-oxolupa-1,20(29)-dien-28-oate | C33H47NO3

Ethyl (13ξ)-2-cyano-3-oxolupa-1,20(29)-dien-28-oate

  • Molecular FormulaC33H47NO3
  • Average mass505.731 Da
  • Monoisotopic mass505.355591 Da
  • ChemSpider ID23280111

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(13ξ)-2-Cyano-3-oxolupa-1,20(29)-dién-28-oate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (13ξ)-2-cyano-3-oxolupa-1,20(29)-dien-28-oate [ACD/IUPAC Name]
Ethyl-(13ξ)-2-cyan-3-oxolupa-1,20(29)-dien-28-oat [German] [ACD/IUPAC Name]
Lupa-1,20(29)-dien-28-oic acid, 2-cyano-3-oxo-, ethyl ester, (13ξ)- [ACD/Index Name]
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-ethyl 10-cyano-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,11a,11b,12,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 573.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 246.1±20.3 °C
Index of Refraction: 1.546
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 8.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 706134.50
ACD/LogD (pH 7.4): 8.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 706134.50
Polar Surface Area: 67 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 460.3±5.0 cm3

Click to predict properties on the Chemicalize site


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