ChemSpider 2D Image | (2alpha,5beta,7beta,10beta)-4,10-Diacetoxy-1,7,19-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate | C31H36O12

(2α,5β,7β,10β)-4,10-Diacetoxy-1,7,19-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID4476909

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2α,5β,7β,10β)-4,10-Diacetoxy-1,7,19-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β)-4,10-Diacetoxy-1,7,19-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,9(3H,6H)-dione, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,4,4a,10,11,12,12a,12b-octahydro-4,11-dihydroxy-4a-(hydroxymethyl)-8,13,13-trimethyl-, (2aR,4S,4 aR,6R,11S,12S,12aR,12bS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β)-4,10-diacétoxy-1,7,19-trihydroxy-9,13-dioxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
19-Hydroxy-13-oxobaccatin III
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505835/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 755.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 242.0±26.4 °C
Index of Refraction: 1.613
Molar Refractivity: 145.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.60
ACD/KOC (pH 5.5): 148.57
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 148.57
Polar Surface Area: 183 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 419.3±5.0 cm3

Click to predict properties on the Chemicalize site


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