salinomycin   Click here for help

GtoPdb Ligand ID: 11088

Synonyms: Coxistac® | Procoxacin®
Compound class: Synthetic organic
Comment: Salinomycin is an ionophore antibiotic, from which narasin was derived. It is primarily used in veterinary practice. Salinomycin has potent antimicrobial activity against Gram-positive bacteria and is inactive against Gram-negative bacteria [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 11
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 161.21
Molecular weight 750.49
XLogP 5.11
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)O)C
Isomeric SMILES CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)O)CC)C)O)C
InChI InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1
InChI Key KQXDHUJYNAXLNZ-XQSDOZFQSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel