ChemSpider 2D Image | (2alpha,5beta,7beta,10beta,13alpha)-10-Acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-4-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C47H51NO15

(2α,5β,7β,10β,13α)-10-Acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-4-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC47H51NO15
  • Average mass869.906 Da
  • Monoisotopic mass869.325867 Da
  • ChemSpider ID5293691

  • 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)-10-Acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-4-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-10-Acetoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7-dihydroxy-4-[(methoxycarbonyl)oxy]-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
172481-83-3 [RN]
Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-12b-[(methoxyc arbonyl)oxy]-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 (2α,5β,7β,10β,13α)-10-acétoxy-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phénylpropanoyl]oxy}-1,7-dihydroxy-4-[(méthoxycarbonyl)oxy]-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
4-Desacetylpaclitaxel 4-methyl carbonate

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

0HG7S0S581 [DBID]
BMS-188797 [DBID]
UNII:0HG7S0S581 [DBID]
UNII-0HG7S0S581 [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: 989.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 151.1±3.0 kJ/mol
Flash Point: 551.9±34.3 °C
Index of Refraction: 1.636
Molar Refractivity: 221.0±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 371.14
ACD/KOC (pH 5.5): 2403.71
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 371.13
ACD/KOC (pH 7.4): 2403.60
Polar Surface Area: 231 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 616.4±5.0 cm3

Click to predict properties on the Chemicalize site


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