ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7-dihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate | C40H44O12

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC40H44O12
  • Average mass716.770 Da
  • Monoisotopic mass716.283264 Da
  • ChemSpider ID4479409

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7-dihydroxy-9-oxo-13-{[(2E)-3-phenyl-2-propenoyl]oxy}-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-met hano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (2E)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-1,7-dihydroxy-9-oxo-13-{[(2E)-3-phényl-2-propenoyl]oxy}-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
13-O-Cinnamoylbaccatin III
220932-65-0 [RN]
Taxuspinanane J

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

Density: 1.4±0.1 g/cm3
Boiling Point: 801.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 241.7±27.8 °C
Index of Refraction: 1.616
Molar Refractivity: 184.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 608.28
ACD/KOC (pH 5.5): 3423.47
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 608.28
ACD/KOC (pH 7.4): 3423.43
Polar Surface Area: 172 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 527.9±5.0 cm3

Click to predict properties on the Chemicalize site


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