Eremomycin derivative

Structural Information

Molecular Formula

C₈₃H₁₁₀ClN₁₁O₂₅

SMILES

CCCCCCCCCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](C(C8=CC(=C(O7)C=C8)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2C[C@]([C@@H]([C@@H](O2)C)O)(C)N)O[C@H]2C[C@]([C@H]([C@@H](O2)C)O)(C)N)C(=O)N1)O

InChI

InChI=1S/C83H110ClN11O25/c1-9-10-11-12-13-14-15-16-25-89-76(108)63-47-31-44(97)32-52(99)60(47)46-27-41(19-23-51(46)98)61-77(109)95-65(80(112)93-63)69(118-58-34-82(6,86)72(104)38(4)113-58)40-17-21-45(22-18-40)115-54-29-43-30-55(70(54)120-81-71(68(103)67(102)56(36-96)117-81)119-59-35-83(7,87)73(105)39(5)114-59)116-53-24-20-42(28-48(53)84)66(101)64(94-74(106)49(88-8)26-37(2)3)79(111)90-50(33-57(85)100)75(107)91-62(43)78(110)92-61/h17-24,27-32,37-39,49-50,56,58-59,61-69,71-73,81,88,96-99,101-105H,9-16,25-26,33-36,86-87H2,1-8H3,(H2,85,100)(H,89,108)(H,90,111)(H,91,107)(H,92,110)(H,93,112)(H,94,106)(H,95,109)/t38-,39-,49+,50-,56+,58-,59-,61+,62+,63-,64+,65-,66?,67+,68-,69+,71+,72-,73+,81-,82-,83-/m0/s1

InChIKey

DBEKGPGGUCAQKL-XTQMZZGCSA-N

Compound name

(1S,2R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-N-decyl-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide

Related CIDs

• CID 509535