ChemSpider 2D Image | (3S,4S,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-icosenoic acid | C21H39NO6

(3S,4S,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-icosenoic acid

  • Molecular FormulaC21H39NO6
  • Average mass401.538 Da
  • Monoisotopic mass401.277740 Da
  • ChemSpider ID21467337
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(3S,4S,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-icosenoic acid [ACD/IUPAC Name]
(3S,4S,6E)-2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-6-icosensäure [German] [ACD/IUPAC Name]
6-Eicosenoic acid, 2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxo-, (3S,4S,6E)- [ACD/Index Name]
Acide (3S,4S,6E)-2-amino-3,4-dihydroxy-2-(hydroxyméthyl)-14-oxo-6-icosénoïque [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±6.0 kJ/mol
Flash Point: 338.8±31.5 °C
Index of Refraction: 1.522
Molar Refractivity: 109.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.51
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 141 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 357.5±3.0 cm3

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