ChemSpider 2D Image | (5S,6R,7E,9E,11E,14E)-6-({(3Z)-2-Amino-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoic acid | C25H40N2O6S

(5S,6R,7E,9E,11E,14E)-6-({(3Z)-2-Amino-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoic acid

  • Molecular FormulaC25H40N2O6S
  • Average mass496.660 Da
  • Monoisotopic mass496.260712 Da
  • ChemSpider ID59696942
  • 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

(5S,6R,7E,9E,11E,14E)-6-({(3Z)-2-Amino-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoic acid [ACD/IUPAC Name]
(5S,6R,7E,9E,11E,14E)-6-({(3Z)-2-Amino-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraensäure [German] [ACD/IUPAC Name]
7,9,11,14-Eicosatetraenoic acid, 6-[[(3Z)-2-amino-3-[(carboxymethyl)imino]-3-hydroxypropyl]thio]-5-hydroxy-, (5S,6R,7E,9E,11E,14E)- [ACD/Index Name]
Acide (5S,6R,7E,9E,11E,14E)-6-({(3Z)-2-amino-3-[(carboxyméthyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatétraénoïque [French] [ACD/IUPAC Name]
(5S,6R,7E,9E)-6-({2-amino-2-[(carboxymethyl)carbamoyl]ethyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoic acid
73836-78-9 [RN]
Leukotriene D4 [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 748.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.7 mmHg at 25°C
Enthalpy of Vaporization: 124.5±6.0 kJ/mol
Flash Point: 406.4±35.7 °C
Index of Refraction: 1.538
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 2
ACD/LogP: 5.78
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 433.5±7.0 cm3

Click to predict properties on the Chemicalize site






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