ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (5Z,9beta,13E,15S)-9,11,15-trihydroxythromboxa-5,13-dien-1-oate | C46H81O14P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (5Z,9β,13E,15S)-9,11,15-trihydroxythromboxa-5,13-dien-1-oate

  • Molecular FormulaC46H81O14P
  • Average mass889.101 Da
  • Monoisotopic mass888.536377 Da
  • ChemSpider ID117224463

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (5Z,9β,13E,15S)-9,11,15-trihydroxythromboxa-5,13-dien-1-oate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl-(5Z,9β,13E,15S)-9,11,15-trihydroxythromboxa-5,13-dien-1-oat [German] [ACD/IUPAC Name]
(5Z,9β,13E,15S)-9,11,15-Trihydroxythromboxa-5,13-dién-1-oate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyle [French] [ACD/IUPAC Name]
D-erythro-Pentopyranose, 2,4-dideoxy-4-[(2Z)-7-[(2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[[(11Z,14Z)-1-oxo-11,14-eicosadien-1-yl]oxy]propoxy]-7-oxo-2-hepten-1-yl]-5-C-[(1E,3S)-3-hy droxy-1-octen-1-yl]-, (5R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 916.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 151.2±6.0 kJ/mol
Flash Point: 507.8±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 239.8±0.3 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 9.15
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 75.09
ACD/KOC (pH 5.5): 81.36
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 63.51
ACD/KOC (pH 7.4): 68.81
Polar Surface Area: 229 Å2
Polarizability: 95.1±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 775.0±3.0 cm3

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