ChemSpider 2D Image | (3beta,5beta,7beta,10beta,13alpha)-4-Acetoxy-1-hydroxy-13-({(2R,3S)-2-hydroxy-3-[({[2-(~2~H_3_)methyl(~2~H_6_)-2-propanyl]oxy}carbonyl)amino]-3-phenylpropanoyl}oxy)-7,10-dimethoxy-9-oxo-5,20-epoxytax- 11-en-2-yl benzoate | C45H48D9NO14

(3β,5β,7β,10β,13α)-4-Acetoxy-1-hydroxy-13-({(2R,3S)-2-hydroxy-3-[({[2-(2H3)methyl(2H6)-2-propanyl]oxy}carbonyl)amino]-3-phenylpropanoyl}oxy)-7,10-dimethoxy-9-oxo-5,20-epoxytax- 11-en-2-yl benzoate

  • Molecular FormulaC45H48D9NO14
  • Average mass844.988 Da
  • Monoisotopic mass844.434387 Da
  • ChemSpider ID128927091

  • defined stereocentres - 11 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3β,5β,7β,10β,13α)-4-Acetoxy-1-hydroxy-13-({(2R,3S)-2-hydroxy-3-[({[2-(2H3)methyl(2H6)-2-propanyl]oxy}carbonyl)amino]-3-phenylpropanoyl}oxy)-7,10-dimethoxy-9-oxo-5,20-epoxytax- ; 11-en-2-yl benzoate [ACD/IUPAC Name]
(3β,5β,7β,10β,13α)-4-Acetoxy-1-hydroxy-13-({(2R,3S)-2-hydroxy-3-[({[2-(2H3)methyl(2H6)-2-propanyl]oxy}carbonyl)amino]-3-phenylpropanoyl}oxy)-7,10-dimethoxy-9-oxo-5,20-epoxytax- ; 11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[[[1,1-di(methyl-d3)ethyl-2,2,2-d3]oxy]carbonyl]amino]-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12aS,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12 ; b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (3β,5β,7β,10β,13α)-4-acétoxy-1-hydroxy-13-({(2R,3S)-2-hydroxy-3-[({[2-(2H3)méthyl(2H6)-2-propanyl]oxy}carbonyl)amino]-3-phénylpropanoyl}oxy)-7,10-diméthoxy-9-oxo-5, 20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(αR,βS)-β-[[[1,1-di(methyl-d3)ethoxy-2,2,2-d3]carbonyl]amino]-α-hydroxy-benzenepropanoic acid, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester
1383572-19-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 870.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.6±3.0 kJ/mol
Flash Point: 480.4±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 214.9±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6492.05
ACD/KOC (pH 5.5): 18642.06
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6490.40
ACD/KOC (pH 7.4): 18637.32
Polar Surface Area: 202 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 635.1±5.0 cm3

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