ChemSpider 2D Image | (2alpha,3beta,4alpha,5beta,7alpha,10alpha,13alpha)-4-Acetoxy-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C29H36O10

(2α,3β,4α,5β,7α,10α,13α)-4-Acetoxy-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC29H36O10
  • Average mass544.590 Da
  • Monoisotopic mass544.230835 Da
  • ChemSpider ID10061152

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2α,3β,4α,5β,7α,10α,13α)-4-Acetoxy-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,3β,4α,5β,7α,10α,13α)-4-Acetoxy-1,7,10,13-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,6,9,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4R,4aS,6S,9S,11S,1 2S,12aS,12bR)- [ACD/Index Name]
Benzoate de (2α,3β,4α,5β,7α,10α,13α)-4-acétoxy-1,7,10,13-tétrahydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
32981-86-5 [RN]

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

ZINC04262236 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 716.8±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: 233.5±26.4 °C
Index of Refraction: 1.624
Molar Refractivity: 136.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.79
ACD/KOC (pH 5.5): 151.23
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.22
Polar Surface Area: 160 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 385.6±5.0 cm3

Click to predict properties on the Chemicalize site


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