ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4-Acetoxy-10-[(~2~H_3_)ethanoyloxy]-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C31H35D3O11

(2α,5β,7β,10β,13α)-4-Acetoxy-10-[(2H3)ethanoyloxy]-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC31H35D3O11
  • Average mass589.645 Da
  • Monoisotopic mass589.260254 Da
  • ChemSpider ID9976207

  • defined stereocentres - 9 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2α,5β,7β,10β,13α)-4-Acetoxy-10-[(2H3)ethanoyloxy]-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-10-[(2H3)ethanoyloxy]-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Acetic-d3 acid, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclo deca[3,4]benz[1,2-b]oxet-6-yl ester [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-10-[(2H3)éthanoyloxy]-1,7,13-trihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 226.9±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.14
ACD/KOC (pH 5.5): 254.83
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.14
ACD/KOC (pH 7.4): 254.83
Polar Surface Area: 166 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

Click to predict properties on the Chemicalize site


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