[4-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy(octadec-2-enoyl)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

Base Information

• Chemical Name: [4-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy(octadec-2-enoyl)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
• CAS No.: 26769-11-9
• Molecular Formula: C44H69 N5 O10
• Molecular Weight: 828.0462
• DSSTox Substance ID: DTXSID401318056

Synonyms:mycobactin;mycobactin (M);mycobactin S;mycobactins

Chemical Property of [4-[(1-Hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] 6-[hydroxy(octadec-2-enoyl)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate

Chemical Property:

• Density: 1.21g/cm³
• XLogP3: 8.6
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 29
• Exact Mass: 827.50444341
• Heavy Atom Count: 59
• Complexity: 1340

Purity/Quality:

99% ^*data from raw suppliers

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Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCC=CC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2COC(=N2)C3=CC=CC=C3O)O

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