ChemSpider 2D Image | N-debenzoyltaxol | C40H47NO13

N-debenzoyltaxol

  • Molecular FormulaC40H47NO13
  • Average mass749.800 Da
  • Monoisotopic mass749.304749 Da
  • ChemSpider ID7986456

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4,10-Diacetoxy-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
133524-70-6 [RN]
3'-N-debenzoyltaxol
Benzenepropanoic acid, β-amino-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetra methyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4,10-diacétoxy-13-{[(2R,3S)-3-amino-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
N-debenzoyltaxol
(2α,5β,7β,10β,13α)-4,10-bis(acetyloxy)-13-{[(2R,3S)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
1,9-dihydroxy-10,14,17,17-tetramethyl-4,12-di(methylcarbonyloxy)-11-oxo-2-phenylcarbonyloxy-(3R)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl 3-amino-2-hydroxy-3-phenylpropanoate
13-O-3-phenylisoserinoyl baccatin III
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:63862 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 845.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 465.3±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 189.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 5.37
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 48.35
Polar Surface Area: 218 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 536.3±5.0 cm3

Click to predict properties on the Chemicalize site


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