ChemSpider 2D Image | (5S,6R,7E,9E,11E,14E)-6-({(2R,3E)-2-{(Z)-[(4S)-4-Amino-4-carboxy-1-hydroxybutylidene]amino}-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoic acid | C30H47N3O9S

(5S,6R,7E,9E,11E,14E)-6-({(2R,3E)-2-{(Z)-[(4S)-4-Amino-4-carboxy-1-hydroxybutylidene]amino}-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoic acid

  • Molecular FormulaC30H47N3O9S
  • Average mass625.774 Da
  • Monoisotopic mass625.303284 Da
  • ChemSpider ID59696911

  • 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,11E,14E)-6-({(2R,3E)-2-{(Z)-[(4S)-4-Amino-4-carboxy-1-hydroxybutyliden]amino}-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraensäure [German] [ACD/IUPAC Name]
(5S,6R,7E,9E,11E,14E)-6-({(2R,3E)-2-{(Z)-[(4S)-4-Amino-4-carboxy-1-hydroxybutylidene]amino}-3-[(carboxymethyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatetraenoic acid [ACD/IUPAC Name]
7,9,11,14-Eicosatetraenoic acid, 6-[[(2R,3E)-2-[[(1Z,4S)-4-amino-4-carboxy-1-hydroxybutylidene]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-({(2R,3E)-2-{(Z)-[(4S)-4-amino-4-carboxy-1-hydroxybutylidène]amino}-3-[(carboxyméthyl)imino]-3-hydroxypropyl}sulfanyl)-5-hydroxy-7,9,11,14-icosatétraénoïque [French] [ACD/IUPAC Name]
(5S,6R)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
(5S,6R,7E,9E)-6-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
11-trans-Leukotriene C4
72025-60-6 [RN]
74841-69-3 [RN]
Leukotriene C4 [Wiki]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 894.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.7±6.0 kJ/mol
Flash Point: 494.9±37.1 °C
Index of Refraction: 1.557
Molar Refractivity: 164.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 4
ACD/LogP: 5.99
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 249 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 509.9±7.0 cm3

Click to predict properties on the Chemicalize site


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