ChemSpider 2D Image | (2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-Diacetoxy-13-({(2R,3S)-3-(benzoylamino)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihydroxy-9-oxo-5,20-epox ytax-11-en-2-yl benzoate | C69H81NO15

(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-({(2R,3S)-3-(benzoylamino)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihydroxy-9-oxo-5,20-epox ytax-11-en-2-yl benzoate

  • Molecular FormulaC69H81NO15
  • Average mass1164.379 Da
  • Monoisotopic mass1163.560669 Da
  • ChemSpider ID23266627

  • 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

(2α,3ξ,5β,7β,10β,13α)-4,10-bis(acetyloxy)-13-({(2R,3S)-3-(benzoylamino)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-({(2R,3S)-3-(benzoylamino)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihydroxy-9-oxo-5,20-epox 
ytax-11-en-2-yl benzoate [ACD/IUPAC Name]
(2α,3ξ,5β,7β,10β,13α)-4,10-Diacetoxy-13-({(2R,3S)-3-(benzoylamino)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phenylpropanoyl}oxy)-1,7-dihydroxy-9-oxo-5,20-epox 
ytax-11-en-2-yl-benzoat [German] [ACD/IUPAC Name]
Benzenepropanoic acid, β-(benzoylamino)-α-[[(4E,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl]oxy]-, (2aR,4S,4aS,6R,9S,11S,12S,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-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)- [ACD/Index Name]
benzenepropanoic acid, β-(benzoylamino)-α-[[(4E,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl]oxy]-, (2aR,4S,4aS,6R,9S,11S,12S,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-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
Benzoate de (2α,3ξ,5β,7β,10β,13α)-4,10-diacétoxy-13-({(2R,3S)-3-(benzoylamino)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-phénylpropanoyl}oxy)-1,7-dihydroxy-9-o 
xo-5,20-époxytax-11-én-2-yle [French] [ACD/IUPAC Name]
(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoate
(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl benzoateNA

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

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