ChemSpider 2D Image | (2R,4R,5S,6R)-3,3,4,5-Tetrahydroxy-2-propoxy-6-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-4-yl (9E,12E,15E)-9,12,15-octadecatrienoate (non-preferred name) | C33H56O14

(2R,4R,5S,6R)-3,3,4,5-Tetrahydroxy-2-propoxy-6-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-4-yl (9E,12E,15E)-9,12,15-octadecatrienoate (non-preferred name)

  • Molecular FormulaC33H56O14
  • Average mass676.789 Da
  • Monoisotopic mass676.367004 Da
  • ChemSpider ID129310405

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4R,5S,6R)-3,3,4,5-Tetrahydroxy-2-propoxy-6-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-4-yl (9E,12E,15E)-9,12,15-octadecatrienoate (non-preferred name) [ACD/IUPAC Name]
(2R,4R,5S,6R)-3,3,4,5-Tetrahydroxy-2-propoxy-6-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-4-yl-(9E,12E,15E)-9,12,15-octadecatrienoat (non-preferred name) [German] [ACD/IUPAC Name]
(9E,12E,15E)-9,12,15-Octadécatriénoate de (2R,4R,5S,6R)-3,3,4,5-tétrahydroxy-2-propoxy-6-({[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-4 -yle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 795.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.9±6.0 kJ/mol
Flash Point: 240.5±26.4 °C
Index of Refraction: 1.573
Molar Refractivity: 171.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 4
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.50
ACD/KOC (pH 5.5): 1972.07
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.34
ACD/KOC (pH 7.4): 1942.93
Polar Surface Area: 225 Å2
Polarizability: 68.0±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 519.9±5.0 cm3

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