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N-Acetyl-Leukotriene E4

CAT: 0024-sc-201052Size: 50 µgDry Ice: NoHazardous: No
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CAT#:0024-sc-201052Size:50 µg
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CAS Number
80115-95-3

Chemical Information

N-acetyl Leukotriene E4
CAS Number80115-95-3
PubChem CID4341
IUPAC Name6-(2-acetamido-2-carboxyethyl)sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid
Molecular FormulaC25H39NO6S
Molecular Weight481.6
XLogP4.6
Topological Polar Surface Area149
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Heavy Atom Count33
Formal Charge0
Complexity686
SMILES
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C
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)
InChIKey
BGGYAYMMFYBWEX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-acetyl Leukotriene E4
CAS: 80115-95-3
CID: 4341
Formula: C25H39NO6S
MW: 481.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight481.6
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count19
Exact Mass481.24980914
Monoisotopic Mass481.24980914
Topological Polar Surface Area149 Ų
Heavy Atom Count33
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count4
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
sc-201050CLeukotriene E4
sc-201050Leukotriene E4
sc-201050BLeukotriene E4
sc-201050ALeukotriene E4
sc-221849Leukotriene E4-d5
sc-221849ALeukotriene E4-d5
sc-221848ALeukotriene E4 methyl ester
sc-205013A14,15-Leukotriene E4
sc-20501314,15-Leukotriene E4
sc-20497311-trans Leukotriene E4

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OR1030677-01N-Acetyl-N-Methylamine
OR79687-01N-Acetyl-N-methylglycine
OR30353N-acetyl-N'-methylurea
A0530-10N-Acetyl-3-hydroxyindole (N-Acetyl-3-indolol)
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