ChemSpider 2D Image | N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol | C43H53NO14

N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol

  • Molecular FormulaC43H53NO14
  • Average mass807.879 Da
  • Monoisotopic mass807.346619 Da
  • ChemSpider ID58313

  • defined stereocentres - 10 of 11 defined stereocentres

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

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-({(3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(Acetyloxy)-15-({(3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-ylbenzolcarboxylat
(2α,5β,7β,10β,13α)-4-(acetyloxy)-13-({(3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-13-({(3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (βS)-
benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (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-4,6,
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (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-4,6, 11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (βS)- [ACD/Index Name]
benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (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-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (βS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 6965 [DBID]
NSC 628503 [DBID]
RP 56976 [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: 900.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.1±3.0 kJ/mol
Flash Point: 498.4±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 205.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 4
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.37
ACD/KOC (pH 5.5): 2016.46
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.26
ACD/KOC (pH 7.4): 2015.70
Polar Surface Area: 224 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 585.7±5.0 cm3

Click to predict properties on the Chemicalize site


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