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Search term: GJRXGUVRFKBUCW (Found by InChIKey (skeleton match))

ChemSpider 2D Image | Methyl (3beta,18xi)-27-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oate | C42H60O7

Methyl (3β,18ξ)-27-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oate

  • Molecular FormulaC42H60O7
  • Average mass676.922 Da
  • Monoisotopic mass676.433899 Da
  • ChemSpider ID8803654
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(3β,18ξ)-27-{[(2E)-3-(3,4-Diméthoxyphényl)-2-propenoyl]oxy}-3-hydroxyoléan-12-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β,18ξ)-27-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oate [ACD/IUPAC Name]
Methyl-(3β,18ξ)-27-{[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]oxy}-3-hydroxyolean-12-en-28-oat [German] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 27-[[(2E)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3-hydroxy-, methyl ester, (3β,18ξ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 717.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 207.4±26.4 °C
Index of Refraction: 1.569
Molar Refractivity: 191.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 10.35
ACD/LogD (pH 5.5): 9.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5615047.00
ACD/LogD (pH 7.4): 9.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5615047.00
Polar Surface Area: 91 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 585.0±5.0 cm3

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