ChemSpider 2D Image | (3alpha,5alpha,7alpha,12alpha)-3,7-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-12-hydroxycholan-24-oic acid | C42H52O11

(3α,5α,7α,12α)-3,7-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-12-hydroxycholan-24-oic acid

  • Molecular FormulaC42H52O11
  • Average mass732.856 Da
  • Monoisotopic mass732.350952 Da
  • ChemSpider ID9040772
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3α,5α,7α,12α)-3,7-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-12-hydroxycholan-24-oic acid [ACD/IUPAC Name]
(3α,5α,7α,12α)-3,7-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-12-hydroxycholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5α,7α,12α)-3,7-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-12-hydroxycholan-24-oïque [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-12-hydroxy-, (3α,5α,7α,12α)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 892.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.9±3.0 kJ/mol
Flash Point: 268.4±27.8 °C
Index of Refraction: 1.646
Molar Refractivity: 194.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 4.72
ACD/BCF (pH 5.5): 1451.95
ACD/KOC (pH 5.5): 3738.56
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 22.35
ACD/KOC (pH 7.4): 57.55
Polar Surface Area: 191 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 71.7±5.0 dyne/cm
Molar Volume: 536.9±5.0 cm3

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