ChemSpider 2D Image | (1beta,2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C31H38O11

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

  • Molecular FormulaC31H38O11
  • Average mass586.627 Da
  • Monoisotopic mass586.241394 Da
  • ChemSpider ID23354325

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1β,2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(1β,2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7,13-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
7,11-Methano-5H-cyclodeca[3,4]benz[1,2-b]oxet-5-one, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-1,2a,3,4,4a,6,9,10,11,12,12a,12b-dodecahydro-4,9,11-trihydroxy-4a,8,13,13-tetramethyl-, (2aR,4S,4aS,6R,9S,11R, 12S,12aR,12bS)- [ACD/Index Name]
Benzoate de (1β,2α,5β,7β,10β,13α)-4,10-diacétoxy-1,7,13-trihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
[(1R,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
147081-44-5 [RN]
27548-93-2 [RN]
Baccatin III [Wiki]
MFCD00153921 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 226.9±26.4 °C
Index of Refraction: 1.605
Molar Refractivity: 145.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.14
ACD/KOC (pH 5.5): 254.83
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.14
ACD/KOC (pH 7.4): 254.83
Polar Surface Area: 166 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

Click to predict properties on the Chemicalize site


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