ChemSpider 2D Image | (2alpha,5alpha,7beta,9alpha,10beta)-2,7,9,10,13-Pentaacetoxy-11-hydroxytaxa-4(20),12-dien-5-yl (2E)-3-phenylacrylate | C39H48O13

(2α,5α,7β,9α,10β)-2,7,9,10,13-Pentaacetoxy-11-hydroxytaxa-4(20),12-dien-5-yl (2E)-3-phenylacrylate

  • Molecular FormulaC39H48O13
  • Average mass724.791 Da
  • Monoisotopic mass724.309509 Da
  • ChemSpider ID8050837
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(2E)-3-Phénylacrylate de (2α,5α,7β,9α,10β)-2,7,9,10,13-pentaacétoxy-11-hydroxytaxa-4(20),12-dién-5-yle [French] [ACD/IUPAC Name]
(2α,5α,7β,9α,10β)-2,7,9,10,13-Pentaacetoxy-11-hydroxytaxa-4(20),12-dien-5-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2α,5α,7β,9α,10β)-2,7,9,10,13-Pentaacetoxy-11-hydroxytaxa-4(20),12-dien-5-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (1S,3S,4aR,5R,6R,11S,12R,12aS)-1,5,8,11,12-pentakis(acetyloxy)-1,2,3,4,4a,5,6,7,10,11,12,12a-dodecahydro-10-hydroxy-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocy clodecen-3-yl ester, (2E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 733.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.3±3.0 kJ/mol
Flash Point: 214.4±26.4 °C
Index of Refraction: 1.563
Molar Refractivity: 184.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14469.02
ACD/KOC (pH 5.5): 33084.91
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14468.83
ACD/KOC (pH 7.4): 33084.47
Polar Surface Area: 178 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 569.6±5.0 cm3

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