ChemSpider 2D Image | (2alpha,5beta,7beta,10beta)-4-Acetoxy-1,7,10-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate | C29H34O10

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

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID24714691

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2aR,4S,4aS,6R,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,4,4a,10,11,12,12a,12b-octahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxete-5,9(3H,6H)-dione
(2α,5β,7β,10β)-4-Acetoxy-1,7,10-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β)-4-Acetoxy-1,7,10-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, 12b-(acetyloxy)-12-(benzoyloxy)-2a,4,4a,10,11,12,12a,12b-octahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,11S,12S,12 aR,12bS)- [ACD/Index Name]
92950-42-0 [RN]
Benzoate de (2α,5β,7β,10β)-4-acétoxy-1,7,10-trihydroxy-9,13-dioxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(5β,7β,10β)-4-(Acetyloxy)-1,7,10-trihydroxy-9,13-dioxo-5,20-epoxytax-11-en-2-yl benzoate
10-Deacetyl-13-Oxo-Baccatin III
13-dehydro-10-deacetylbaccatin III
13-Oxo-10-deacetyl Baccatin III
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 720.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 235.7±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.40
ACD/KOC (pH 5.5): 186.00
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.39
ACD/KOC (pH 7.4): 185.96
Polar Surface Area: 157 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 65.8±5.0 dyne/cm
Molar Volume: 384.5±5.0 cm3

Click to predict properties on the Chemicalize site


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