ChemSpider 2D Image | (3beta,5xi,9xi,16alpha,18xi,21beta,22alpha)-3,16-Dihydroxy-28-oxo-22-{[(2Z)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl benzoate | C46H58O7

(3β,5ξ,9ξ,16α,18ξ,21β,22α)-3,16-Dihydroxy-28-oxo-22-{[(2Z)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl benzoate

  • Molecular FormulaC46H58O7
  • Average mass722.948 Da
  • Monoisotopic mass722.418274 Da
  • ChemSpider ID23244592

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 11 defined stereocentres

More details:

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

(3β,5ξ,9ξ,16α,18ξ,21β,22α)-3,16-Dihydroxy-28-oxo-22-{[(2Z)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl benzoate [ACD/IUPAC Name]
(3β,5ξ,9ξ,16α,18ξ,21β,22α)-3,16-Dihydroxy-28-oxo-22-{[(2Z)-3-phenyl-2-propenoyl]oxy}olean-12-en-21-yl-benzoat [German] [ACD/IUPAC Name]
(3β,5ξ,9ξ,16α,18ξ,21β,22α)-3,16-dihydroxy-28-oxo-22-{[(2Z)-3-phenylprop-2-enoyl]oxy}olean-12-en-21-yl benzoate
2-Propenoic acid, 3-phenyl-, (3β,5ξ,9ξ,16α,18ξ,21β,22α)-21-(benzoyloxy)-3,16-dihydroxy-28-oxoolean-12-en-22-yl ester, (2Z)- [ACD/Index Name]
Benzoate de (3β,5ξ,9ξ,16α,18ξ,21β,22α)-3,16-dihydroxy-28-oxo-22-{[(2Z)-3-phényl-2-propenoyl]oxy}oléan-12-én-21-yle [French] [ACD/IUPAC Name]
Benzoic acid (3R,4R,4aR,5R,6aS,6bR,10S,12aR)-4a-formyl-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-(3-phenyl-acryloyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-picen-3-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 776.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.5±3.0 kJ/mol
Flash Point: 224.6±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 205.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 11.29
ACD/LogD (pH 5.5): 10.48
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.48
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 110 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 595.8±5.0 cm3

Click to predict properties on the Chemicalize site


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