ChemSpider 2D Image | (1beta,2beta,3beta,4alpha,5alpha,7alpha,8alpha,10alpha,13beta)-4,10-Diacetoxy-13-({(2R)-3-(benzoylamino)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihyd roxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate | C69H81NO15

(1β,2β,3β,4α,5α,7α,8α,10α,13β)-4,10-Diacetoxy-13-({(2R)-3-(benzoylamino)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihyd roxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

  • Molecular FormulaC69H81NO15
  • Average mass1164.379 Da
  • Monoisotopic mass1163.560669 Da
  • ChemSpider ID68025753

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 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-13-({(2R)-3-(benzoylamino)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihyd
 roxy-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-13-({(2R)-3-(benzoylamino)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihyd
 roxy-9-oxo-5,20-epoxytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-[[(4Z,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl]oxy]-, (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-dodecahydro-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, (αR)- [ACD/Index Name]
Benzoate de (1β,2β,3β,4α,5α,7α,8α,10α,13β)-4,10-diacétoxy-13-({(2R)-3-(benzoylamino)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phénylpropanoyl}ox
 y)-1,7-dihydroxy-9-oxo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
DHA-paclitaxel [Wiki]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1080.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 166.0±3.0 kJ/mol
Flash Point: 607.1±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 320.9±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 3
ACD/LogP: 15.69
ACD/LogD (pH 5.5): 12.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 227 Å2
Polarizability: 127.2±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 926.3±5.0 cm3

Click to predict properties on the Chemicalize site


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