ChemSpider 2D Image | (2alpha,5beta,7beta,9beta,10beta,13alpha)-2,4,7,9-Tetraacetoxy-13-{[3-(dimethylamino)-3-phenylpropanoyl]oxy}-1-hydroxy-5,20-epoxytax-11-en-10-yl benzoate | C46H57NO14

(2α,5β,7β,9β,10β,13α)-2,4,7,9-Tetraacetoxy-13-{[3-(dimethylamino)-3-phenylpropanoyl]oxy}-1-hydroxy-5,20-epoxytax-11-en-10-yl benzoate

  • Molecular FormulaC46H57NO14
  • Average mass847.943 Da
  • Monoisotopic mass847.377930 Da
  • ChemSpider ID4479424

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2α,5β,7β,9β,10β,13α)-2,4,7,9-Tetraacetoxy-13-{[3-(dimethylamino)-3-phenylpropanoyl]oxy}-1-hydroxy-5,20-epoxytax-11-en-10-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,9β,10β,13α)-2,4,7,9-Tetraacetoxy-13-{[3-(dimethylamino)-3-phenylpropanoyl]oxy}-1-hydroxy-5,20-epoxytax-11-en-10-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(dimethylamino)-, (2aR,4S,4aS,5S,6R,9S,11S,12S,12aR,12bS)-4,5,12,12b-tetrakis(acetyloxy)-6-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-t etramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester [ACD/Index Name]
Benzoate de (2α,5β,7β,9β,10β,13α)-2,4,7,9-tétraacétoxy-13-{[3-(diméthylamino)-3-phénylpropanoyl]oxy}-1-hydroxy-5,20-époxytax-11-én-10-yle [French] [ACD/IUPAC Name]
Taxuspine N

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

Density: 1.3±0.1 g/cm3
Boiling Point: 807.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 442.0±34.3 °C
Index of Refraction: 1.588
Molar Refractivity: 218.3±0.4 cm3
#H bond acceptors: 15
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 132.81
ACD/KOC (pH 5.5): 273.21
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 6448.44
ACD/KOC (pH 7.4): 13265.31
Polar Surface Area: 191 Å2
Polarizability: 86.6±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 649.0±5.0 cm3

Click to predict properties on the Chemicalize site


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