Colistin-1,3,5,9-tetramethanesulfonic a acid

Structural Information

Molecular Formula

C₅₇H₁₀₈N₁₆O₂₅S₄

SMILES

CC[C@H](C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCN)CCNCS(=O)(=O)O)[C@@H](C)O

InChI

InChI=1S/C57H108N16O25S4/c1-9-34(6)12-10-11-13-45(76)64-38(15-21-59-28-99(87,88)89)52(81)73-47(36(8)75)57(86)69-40(17-23-61-30-101(93,94)95)49(78)68-42-19-25-63-56(85)46(35(7)74)72-53(82)41(18-24-62-31-102(96,97)98)67-48(77)37(14-20-58)65-54(83)43(26-32(2)3)71-55(84)44(27-33(4)5)70-51(80)39(66-50(42)79)16-22-60-29-100(90,91)92/h32-44,46-47,59-62,74-75H,9-31,58H2,1-8H3,(H,63,85)(H,64,76)(H,65,83)(H,66,79)(H,67,77)(H,68,78)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)/t34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44+,46-,47-/m0/s1

InChIKey

ZXYYNNMHQSUIER-UKUNXGILSA-N

Compound name

[2-[(2S,5R,8S,11S,14S,17S,22S)-11-(2-aminoethyl)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(6S)-6-methyloctanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-14-[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid

Related CIDs

• CID 112500431