ChemSpider 2D Image | (5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoate | C30H45N3O9S

(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoate

  • Molecular FormulaC30H45N3O9S
  • Average mass623.759 Da
  • Monoisotopic mass623.288757 Da
  • ChemSpider ID26330989

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoat [German] [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoate [ACD/IUPAC Name]
(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-Ammonio-4-carboxylatobutanoyl]amino}-3-[(carboxylatométhyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatétraénoate [French] [ACD/IUPAC Name]
Glycine, L-γ-glutamyl-S-[(1R,2E,4E,6Z,9Z)-1-[(1S)-4-carboxy-1-hydroxybutyl]-2,4,6,9-pentadecatetraen-1-yl]-L-cysteinyl-, inner salt, ion(2-) [ACD/Index Name]
(5S,6R,7E,9E,11Z,14Z)-6-({(2R)-2-{[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino}-3-[(carboxylatomethyl)amino]-3-oxopropyl}sulfanyl)-5-hydroxyicosa-7,9,11,14-tetraenoate
Leukotriene C4 [Wiki]
leukotriene C4 dianion
leukotriene C4(2-)
  • Miscellaneous

    • Chemical Class:

      The leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino gro; up. ChEBI CHEBI:57973
      The leukotriene anion that is the dianion of leukotriene C4 arising from deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group. ChEBI CHEBI:57973

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

Density:
Boiling Point: 974.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.9±6.0 kJ/mol
Flash Point: 543.1±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 3
ACD/LogP: 4.35
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 252 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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