ChemSpider 2D Image | (2R,14R)-5,8,11-Trihydroxy-34-methyl-14-{[(10-methyldodecanoyl)oxy]methyl}-2-[(14-methylpentadecanoyl)oxy]-5,11-dioxido-16-oxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphapentatriacont-1-yl 20-methylhenicosanoate | C81H158O17P2

(2R,14R)-5,8,11-Trihydroxy-34-methyl-14-{[(10-methyldodecanoyl)oxy]methyl}-2-[(14-methylpentadecanoyl)oxy]-5,11-dioxido-16-oxo-4,6,10,12,15-pentaoxa-5λ5,11λ5-diphosphapentatriacont-1-yl 20-methylhenicosanoate

  • Molecular FormulaC81H158O17P2
  • Average mass1466.058 Da
  • Monoisotopic mass1465.097412 Da
  • ChemSpider ID59674836

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2R,14R)-5,8,11-Trihydroxy-34-methyl-14-{[(10-methyldodecanoyl)oxy]methyl}-2-[(14-methylpentadecanoyl)oxy]-5,11-dioxido-16-oxo-4,6,10,12,15-pentaoxa-5λ5,11λ5-diphosphapentatriacont-1-yl ;20-methylhenicosanoate [ACD/IUPAC Name]
(2R,14R)-5,8,11-Trihydroxy-34-methyl-14-{[(10-methyldodecanoyl)oxy]methyl}-2-[(14-methylpentadecanoyl)oxy]-5,11-dioxido-16-oxo-4,6,10,12,15-pentaoxa-5λ5,11λ5-diphosphapentatriacont-1-yl- ;20-methylhenicosanoat [German] [ACD/IUPAC Name]
20-Méthylhénicosanoate de (2R,14R)-5,8,11-trihydroxy-34-méthyl-14-{[(10-méthyldodecanoyl)oxy]méthyl}-2-[(14-méthylpentadecanoyl)oxy]-16-oxo-5,11-dioxydo-4,6,10,12,15-pentaoxa-5λ5,11λ5-di phosphapentatriacont-1-yle [French] [ACD/IUPAC Name]
Heneicosanoic acid, 20-methyl-, (2R)-3-[[hydroxy[2-hydroxy-3-[[hydroxy[(2R)-3-[(10-methyl-1-oxododecyl)oxy]-2-[(19-methyl-1-oxoeicosyl)oxy]propoxy]phosphinyl]oxy]propoxy]phosphinyl]oxy]-2-[(14-methyl- 1-oxopentadecyl)oxy]propyl ester [ACD/Index Name]
CL(a-13:0/i-21:0/i-22:0/i-16:0)[rac]

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: 1.0±0.1 g/cm3
Boiling Point: 1136.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 189.2±6.0 kJ/mol
Flash Point: 640.8±37.1 °C
Index of Refraction: 1.477
Molar Refractivity: 409.5±0.3 cm3
#H bond acceptors: 17
#H bond donors: 3
#Freely Rotating Bonds: 82
#Rule of 5 Violations: 3
ACD/LogP: 31.88
ACD/LogD (pH 5.5): 21.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 21.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 257 Å2
Polarizability: 162.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 1448.4±3.0 cm3

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