ChemSpider 2D Image | (15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18lambda~5~-phosphadocosan-15-yl 14-methylhexadecanoate | C36H71O10P

(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18λ5-phosphadocosan-15-yl 14-methylhexadecanoate

  • Molecular FormulaC36H71O10P
  • Average mass694.917 Da
  • Monoisotopic mass694.478455 Da
  • ChemSpider ID74878351

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18λ5-phosphadocosan-15-yl 14-methylhexadecanoate [ACD/IUPAC Name]
(15R,21S)-18,21,22-Trihydroxy-3-methyl-18-oxido-12-oxo-13,17,19-trioxa-18λ5-phosphadocosan-15-yl-14-methylhexadecanoat [German] [ACD/IUPAC Name]
14-Méthylhexadécanoate de (15R,21S)-18,21,22-trihydroxy-3-méthyl-12-oxo-18-oxydo-13,17,19-trioxa-18λ5-phosphadocosan-15-yle [French] [ACD/IUPAC Name]
Hexadecanoic acid, 14-methyl-, (1R)-2-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-1-[[(10-methyl-1-oxododecyl)oxy]methyl]ethyl ester [ACD/Index Name]
(2S)-2,3-dihydroxypropoxy((2R)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propoxy)phosphinic acid
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(10-methyldodecanoyl)oxy]-2-[(14-methylhexadecanoyl)oxy]propoxy]phosphinic acid
PG(a-13:0/a-17:0)

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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 737.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.8±6.0 kJ/mol
Flash Point: 399.9±35.7 °C
Index of Refraction: 1.479
Molar Refractivity: 187.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: 11.60
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 2967.06
ACD/KOC (pH 5.5): 1130.62
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 2509.35
ACD/KOC (pH 7.4): 956.21
Polar Surface Area: 159 Å2
Polarizability: 74.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 660.6±3.0 cm3

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