ChemSpider 2D Image | (2beta,5beta,8alpha,9beta,10alpha,12alpha)-2,9,10-Triacetoxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylacrylate | C35H42O9

(2β,5β,8α,9β,10α,12α)-2,9,10-Triacetoxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylacrylate

  • Molecular FormulaC35H42O9
  • Average mass606.703 Da
  • Monoisotopic mass606.282898 Da
  • ChemSpider ID23338860

  • 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

(2E)-3-Phénylacrylate de (2β,5β,8α,9β,10α,12α)-2,9,10-triacétoxy-13-oxo-3,11-cyclotax-4(20)-én-5-yle [French] [ACD/IUPAC Name]
(2β,5β,8α,9β,10α,12α)-2,9,10-Triacetoxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2β,5β,8α,9β,10α,12α)-2,9,10-Triacetoxy-13-oxo-3,11-cyclotax-4(20)-en-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
(2β,5β,8α,9β,10α,12α)-2,9,10-tris(acetyloxy)-13-oxo-3,11-cyclotax-4(20)-en-5-yl (2E)-3-phenylprop-2-enoate
2-propenoic acid, 3-phenyl-, (2S,4aR,5R,6R,6aR,7S,10R,11R,11aR)-5,6,11-tris(acetyloxy)decahydro-4a,7,12,12-tetramethyl-1-methylene-8-oxo-7H-6a,10-methano-1H-benz[c]azulen-2-yl ester, (2E)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453986/
taxuspine C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 273.6±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3255.40
ACD/KOC (pH 5.5): 11374.11
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3255.40
ACD/KOC (pH 7.4): 11374.11
Polar Surface Area: 122 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 487.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement