Synonyms: EDP-420 | EP-013420 | S-013420
Comment: Modithromycin is a is a ketolide (macrolide) antibacterial. Ketolides are erythromycin derivatives with a broad-spectrum of antibacterial activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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15
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Hydrogen bond donors
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2
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Rotatable bonds
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9
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Topological polar surface area
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202.97
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Molecular weight
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841
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XLogP
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1.24
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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CC[C@@H]1[C@](C)([C@H]2[C@@H](C)/C(=N/C(=O)C)/[C@H](C)C[C@](C)([C@@H]([C@@H](C)C(=O)[C@@H](C)C(=O)O1)O[C@H]3[C@@H]([C@H](C[C@@H](C)O3)N(C)C)O)OC/C(=N/OCC4=CC=C(N=C4)N5C=CC=N5)/CO2)O
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Isomeric SMILES
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CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]3(C)C[C@@H](C)/C(=N\C(C)=O)/[C@H](C)[C@@H](OC/C(=N\OCC4=CC=C(N5C=CC=N5)N=C4)/CO3)[C@]1(C)O
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InChI
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InChI=1S/C43H64N6O11/c1-12-33-43(9,54)39-26(4)35(46-29(7)50)24(2)19-42(8,56-23-31(22-55-39)47-57-21-30-14-15-34(44-20-30)49-17-13-16-45-49)38(27(5)36(51)28(6)40(53)59-33)60-41-37(52)32(48(10)11)18-25(3)58-41/h13-17,20,24-28,32-33,37-39,41,52,54H,12,18-19,21-23H2,1-11H3/b46-35+,47-31+/t24-,25-,26+,27+,28-,32+,33-,37-,38-,39-,41+,42-,43-/m1/s1
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InChI Key
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WLGSYOKBEDVHQB-XSKCQLPHSA-N
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