ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(12-methyltetradecanoyl)oxy]propyl (9alpha,11alpha,13E,15S)-9,11,15-trihydroxyprost-13-en-1-oate | C41H77O13P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(12-methyltetradecanoyl)oxy]propyl (9α,11α,13E,15S)-9,11,15-trihydroxyprost-13-en-1-oate

  • Molecular FormulaC41H77O13P
  • Average mass809.016 Da
  • Monoisotopic mass808.510193 Da
  • ChemSpider ID128427795

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 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-[(12-methyltetradecanoyl)oxy]propyl (9α,11α,13E,15S)-9,11,15-trihydroxyprost-13-en-1-oate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(12-methyltetradecanoyl)oxy]propyl-(9α,11α,13E,15S)-9,11,15-trihydroxyprost-13-en-1-oat [German] [ACD/IUPAC Name]
(9α,11α,13E,15S)-9,11,15-Trihydroxyprost-13-én-1-oate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(12-méthyltetradecanoyl)oxy]propyle [French] [ACD/IUPAC Name]
Prost-13-en-1-oic acid, 9,11,15-trihydroxy-, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[(12-methyl-1-oxotetradecyl)oxy]propyl ester, (9α,11α,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: 860.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.1±6.0 kJ/mol
Flash Point: 474.2±37.1 °C
Index of Refraction: 1.523
Molar Refractivity: 214.8±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 37
#Rule of 5 Violations: 4
ACD/LogP: 7.76
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 9.22
ACD/KOC (pH 5.5): 18.12
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 15.33
Polar Surface Area: 219 Å2
Polarizability: 85.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 703.2±3.0 cm3

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