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Basic Information
CAS No.: 80115-95-3
Name: N-ACETYL LEUKOTRIENE E4
Molecular Structure:
Molecular Structure of 80115-95-3 (N-ACETYL LEUKOTRIENE E4)
Formula: C25H39NO6S
Molecular Weight: 481.65
Synonyms: 5-Hydroxy-6-S-(2-acetamido-3-thiopropionyl)-7,9,11,14-eicosatetraenoic acid;NA-Lte4;N-Acetylleukotriene E4;
Density: 1.137 g/cm3
Boiling Point: 754.5 °C at 760 mmHg
Flash Point: 410.1 °C
Hazard Symbols: ToxicT,FlammableF
Risk Codes: 11
Safety: 7-16-23-45
Transport Information: UN 1230 3/PG 2
PSA: 149.23000
LogP: 4.87940
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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