Synonyms: leukotriene C4
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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12
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Hydrogen bond donors
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7
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Rotatable bonds
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27
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Topological polar surface area
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241.65
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Molecular weight
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625.3
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XLogP
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1.4
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No. Lipinski's rules broken
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3
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
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Isomeric SMILES
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CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
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InChI
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InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
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InChI Key
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GWNVDXQDILPJIG-NXOLIXFESA-N
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