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N-Acetylleukotriene E4

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Name

N-Acetylleukotriene E4

EINECS N/A
CAS No. 80115-95-3 Density 1.137 g/cm3
PSA 149.23000 LogP 4.87940
Solubility N/A Melting Point N/A
Formula C25H39NO6S Boiling Point 754.5 °C at 760 mmHg
Molecular Weight 481.65 Flash Point 410.1 °C
Transport Information UN 1230 3/PG 2 Appearance N/A
Safety 7-16-23-45 Risk Codes 11
Molecular Structure Molecular Structure of 80115-95-3 (N-ACETYL LEUKOTRIENE E4) Hazard Symbols ToxicT,FlammableF
Synonyms

5-Hydroxy-6-S-(2-acetamido-3-thiopropionyl)-7,9,11,14-eicosatetraenoic acid;NA-Lte4;N-Acetylleukotriene E4;

 

N-Acetylleukotriene E4 Specification

The CAS register number of N-Acetylleukotriene E4 is 80115-95-3. It also can be called as 7,9,11,14-Eicosatetraenoic acid, 6-((2-(acetylamino)-2-carboxyethyl)thio)-5-hydroxy-, (5S-(5R*,6S*(S*),7E,9E,11Z,14Z))- and the IUPAC name about this chemical is (5S,6R,7E,9E,11E,14E)-6-(2-acetamido-3-hydroxy-3-oxopropyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid. The molecular formula about this chemical is C25H39NO6S and molecular weight is 481.65.

Physical properties about N-Acetylleukotriene E4 are: (1)ACD/LogP: 5.05; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1.47; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 107.44Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 134.26 cm3; (15)Molar Volume: 423.4 cm3; (16)Polarizability: 53.22x10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Enthalpy of Vaporization: 125.43 kJ/mol; (19)Boiling Point: 754.5 °C at 760 mmHg; (20)Vapour Pressure: 2.82E-26 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is highly flammable. When you are using it, please do not breathe vapour and keep away from sources of ignition. In case of accident or if you feel unwell, please seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NC(C(=O)O)CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC)[C@@H](O)CCCC(=O)O)C
(2)InChI: InChI=1/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1
(3)InChIKey: BGGYAYMMFYBWEX-PJEAHERNBV
(4)Std. InChI: InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1
(5)Std. InChIKey: BGGYAYMMFYBWEX-PJEAHERNSA-N

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