Synonyms: BRN-6263205 | BRN6263205 | LS-52659 | LS52659
Comment: Cationomycin is a polyether, ionophore antibacterial that is produced by Actinomadura azurea sp. nov. [ 1-2]. It has Gram-positive 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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13
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Hydrogen bond donors
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5
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Rotatable bonds
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14
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Topological polar surface area
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209.13
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Molecular weight
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850.47
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XLogP
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5.02
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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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COc1cc(C)c(c(c1)O)C(=O)OC(C(C(=O)O)(O)C)CC1OC2(CC(C1C)O)CC(C(O2)(C)C1C[C@@H]([C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@](C[C@@H]1C)(C)[C@H](CC)O)OC)C
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Isomeric SMILES
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COc1cc(C)c(c(c1)O)C(=O)OC(C(C(=O)O)(O)C)CC1OC2(CC(C1C)O)CC(C(O2)(C)C1C[C@@H]([C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@](C[C@@H]1C)(C)[C@H](CC)O)OC)C
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InChI
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InChI=1S/C45H70O15/c1-13-32(48)41(7)19-24(4)37(59-41)31-15-23(3)38(55-31)44(10)34(54-12)18-35(58-44)43(9)25(5)20-45(60-43)21-29(47)26(6)30(57-45)17-33(42(8,52)40(50)51)56-39(49)36-22(2)14-27(53-11)16-28(36)46/h14,16,23-26,29-35,37-38,46-48,52H,13,15,17-21H2,1-12H3,(H,50,51)/t23-,24-,25?,26?,29?,30?,31+,32-,33?,34-,35?,37-,38+,41-,42?,43?,44-,45?/m0/s1
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InChI Key
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SGLQOFJJLQBZBE-MSFHLGAUSA-N
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