ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl (9alpha,13E,15S)-9,15-dihydroxy-11-oxoprost-13-en-1-oate | C43H79O13P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl (9α,13E,15S)-9,15-dihydroxy-11-oxoprost-13-en-1-oate

  • Molecular FormulaC43H79O13P
  • Average mass835.053 Da
  • Monoisotopic mass834.525818 Da
  • ChemSpider ID128427811

  • 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-[(14-methylhexadecanoyl)oxy]propyl (9α,13E,15S)-9,15-dihydroxy-11-oxoprost-13-en-1-oate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-methylhexadecanoyl)oxy]propyl-(9α,13E,15S)-9,15-dihydroxy-11-oxoprost-13-en-1-oat [German] [ACD/IUPAC Name]
(9α,13E,15S)-9,15-Dihydroxy-11-oxoprost-13-én-1-oate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(14-méthylhexadecanoyl)oxy]propyle [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 9,15-dihydroxy-11-oxo-, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[(14-methyl-1-oxohexadecyl)oxy]propyl ester, (9α,13E,15S)- [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: 874.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.4±6.0 kJ/mol
Flash Point: 482.7±37.1 °C
Index of Refraction: 1.517
Molar Refractivity: 222.6±0.3 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 39
#Rule of 5 Violations: 4
ACD/LogP: 8.60
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 26.85
ACD/KOC (pH 5.5): 38.97
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 22.71
ACD/KOC (pH 7.4): 32.96
Polar Surface Area: 216 Å2
Polarizability: 88.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 735.7±3.0 cm3

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