ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-1,7,13,19-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C31H38O12

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7,13,19-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC31H38O12
  • Average mass602.626 Da
  • Monoisotopic mass602.236328 Da
  • ChemSpider ID4476770
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7,13,19-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-1,7,13,19-tetrahydroxy-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-(hydroxymethyl)-8,13,13-trimethyl-, (2aR,4S, 4aR,6R,9S,11S,12S,12aR,12bS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-1,7,13,19-tétrahydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4,10-bis(acetyloxy)-1,7,13,19-tetrahydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
[78432-78-7] [RN]
19-HYDROXYBACCATIN III
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-(hydroxymethyl)-8,13,13-trimethyl-, (2aR,4S,4aR,6R,9S,11S,12S,12aR,12bS)-
78432-78-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 752.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.0±3.0 kJ/mol
Flash Point: 239.9±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 147.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.23
ACD/KOC (pH 5.5): 170.88
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.23
ACD/KOC (pH 7.4): 170.87
Polar Surface Area: 186 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 420.3±5.0 cm3

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