Eremomycin deriv.

Structural Information

Molecular Formula

C₈₆H₉₉Cl₂N₁₁O₂₅

SMILES

C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)NCC1=CC=C(C=C1)C1=CC=C(C=C1)Cl)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O

InChI

InChI=1S/C86H99Cl2N11O25/c1-36(2)24-52(92-7)77(110)98-67-69(105)44-17-23-56(51(88)26-44)120-58-28-45-27-57(73(58)124-84-74(71(107)70(106)59(35-100)121-84)123-62-33-86(6,91)76(109)38(4)118-62)119-48-20-14-42(15-21-48)72(122-61-32-85(5,90)75(108)37(3)117-61)68-83(116)97-66(79(112)93-34-39-8-10-40(11-9-39)41-12-18-46(87)19-13-41)50-29-47(101)30-55(103)63(50)49-25-43(16-22-54(49)102)64(80(113)99-68)96-81(114)65(45)95-78(111)53(31-60(89)104)94-82(67)115/h8-23,25-30,36-38,52-53,59,61-62,64-72,74-76,84,92,100-103,105-109H,24,31-35,90-91H2,1-7H3,(H2,89,104)(H,93,112)(H,94,115)(H,95,111)(H,96,114)(H,97,116)(H,98,110)(H,99,113)/t37-,38-,52+,53-,59+,61-,62-,64+,65+,66-,67+,68-,69?,70+,71-,72+,74+,75-,76+,84-,85-,86-/m0/s1

InChIKey

YBCJJQKPOWQKKJ-FXZUCRGVSA-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-[[4-(4-chlorophenyl)phenyl]methyl]-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 16133975