ChemSpider 2D Image | (2alpha,3beta,18alpha)-2,3-Dihydroxy-24-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid | C39H54O7

(2α,3β,18α)-2,3-Dihydroxy-24-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid

  • Molecular FormulaC39H54O7
  • Average mass634.842 Da
  • Monoisotopic mass634.386963 Da
  • ChemSpider ID4481091

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2α,3β,18α)-2,3-Dihydroxy-24-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β,18α)-2,3-Dihydroxy-24-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2α,3β,18α)-2,3-dihydroxy-24-{[(2Z)-3-(4-hydroxyphényl)-2-propenoyl]oxy}urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 2,3-dihydroxy-24-[[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2α,3β,18α)- [ACD/Index Name]
(2α,3β,5ξ,9ξ,18ξ)-2,3-Dihydroxy-24-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}urs-12-en-28-oic acid
10,11-Dihydroxy-9-[3-(4-hydroxy-phenyl)-acryloyloxymethyl]-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2H-picene-4a-carboxylic acid
2α,3β-Dihydroxy-24-p-z-coumaroyloxyurs-12-en-28-oic acid
Guavacoumaric acid
urs-12-en-28-oic acid, 2,3-dihydroxy-24-[[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]-, (2α,3β,5ξ,9ξ,18ξ)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 741.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 223.1±26.4 °C
Index of Refraction: 1.607
Molar Refractivity: 176.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 8.65
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 137138.48
ACD/KOC (pH 5.5): 91489.84
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 2150.23
ACD/KOC (pH 7.4): 1434.49
Polar Surface Area: 124 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 512.7±5.0 cm3

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