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

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

  • Molecular FormulaC29H36O10
  • Average mass544.590 Da
  • Monoisotopic mass544.230835 Da
  • ChemSpider ID4479404
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2α,5β,7β,9α,10β)-4-(acetyloxy)-1,7,9,10-tetrahydroxy-13-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,9α,10β)-4-Acetoxy-1,7,9,10-tetrahydroxy-13-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,9α,10β)-4-Acetoxy-1,7,9,10-tetrahydroxy-13-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-9H-cyclodeca[3,4]benz[1,2-b]oxet-9-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,5,6,10,11,12,12a,12b-dodecahydro-4,5,6,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,5R,6R,11S,1 2S,12aR,12bS)- [ACD/Index Name]
7,11-methano-9H-cyclodeca[3,4]benz[1,2-b]oxet-9-one, 12b-(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,5,6,10,11,12,12a,12b-dodecahydro-4,5,6,11-tetrahydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,5R,6R,11S,12S,12aR,12bS)-
Benzoate de (2α,5β,7β,9α,10β)-4-acétoxy-1,7,9,10-tétrahydroxy-13-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10S,11R,12R)-4-(acetyloxy)-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-15-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
Taxoid analog
Taxuspinanane C

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

Density: 1.4±0.1 g/cm3
Boiling Point: 703.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 228.7±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: 2.62
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.70
ACD/KOC (pH 5.5): 150.02
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.70
ACD/KOC (pH 7.4): 150.01
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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