ChemSpider 2D Image | (3beta,5xi,9xi)-3-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid | C40H56O5

(3β,5ξ,9ξ)-3-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID23271684

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3β,5ξ,9ξ)-3-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[(2E)-3-(4-Methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
(3β,5ξ,9ξ)-3-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}olean-12-en-28-oic acid
Acide (3β,5ξ,9ξ)-3-{[(2E)-3-(4-méthoxyphényl)-2-propenoyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[(2E)-3-(4-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β,5ξ,9ξ)- [ACD/Index Name]
(4aS,6aS,6bR,10S,12aR,14bS,E)-10-(3-(4-methoxyphenyl)acryloyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
CHEMBL210604

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

Density: 1.1±0.1 g/cm3
Boiling Point: 691.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 204.4±25.0 °C
Index of Refraction: 1.574
Molar Refractivity: 178.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 11.90
ACD/LogD (pH 5.5): 10.13
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2928352.25
ACD/LogD (pH 7.4): 8.33
ACD/BCF (pH 7.4): 278367.00
ACD/KOC (pH 7.4): 46079.37
Polar Surface Area: 73 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 541.6±5.0 cm3

Click to predict properties on the Chemicalize site


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