ChemSpider 2D Image | (1beta,2beta,3beta,4alpha,5alpha,7alpha,8alpha,10alpha,13beta)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2S,3R)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en- 2-yl benzoate | C45H53NO14

(1β,2β,3β,4α,5α,7α,8α,10α,13β)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2S,3R)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en- 2-yl benzoate

  • Molecular FormulaC45H53NO14
  • Average mass831.901 Da
  • Monoisotopic mass831.346619 Da
  • ChemSpider ID68897392

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1β,2β,3β,4α,5α,7α,8α,10α,13β)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2S,3R)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-
 2-yl benzoate [ACD/IUPAC Name]
(1β,2β,3β,4α,5α,7α,8α,10α,13β)-4,10-Diacetoxy-1,7-dihydroxy-13-{[(2S,3R)-2-hydroxy-3-{[(2E)-2-methyl-2-butenoyl]amino}-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-
 2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aS,4R,4aR,6S,9R,11R,12R,12aS,12bR)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecah ydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αS,βR)- [ACD/Index Name]
Benzoate de (1β,2β,3β,4α,5α,7α,8α,10α,13β)-4,10-diacétoxy-1,7-dihydroxy-13-{[(2S,3R)-2-hydroxy-3-{[(2E)-2-méthyl-2-butenoyl]amino}-3-phénylpropanoyl]oxy}-9-oxo-5,20-épo
 xytax-11-én-2-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 929.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.6±3.0 kJ/mol
Flash Point: 516.0±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 212.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.75
ACD/KOC (pH 5.5): 1396.18
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.74
ACD/KOC (pH 7.4): 1396.11
Polar Surface Area: 221 Å2
Polarizability: 84.3±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 610.0±5.0 cm3

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