Eremomycin, 26-methylamino carbonyl-, 29-p-butyl benzyl methylamino-

Structural Information

Molecular Formula

C₈₆H₁₀₉ClN₁₂O₂₅

SMILES

CCCCC1=CC=C(C=C1)CNCC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N[C@H](C8=CC(=C(C=C8)O)C3=C2O)C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C9=CC(=C(O7)C=C9)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)C(=O)NC)O

InChI

InChI=1S/C86H109ClN12O25/c1-10-11-12-40-13-15-41(16-14-40)34-93-35-49-54(102)30-48-62(69(49)105)47-26-43(19-23-53(47)101)63-80(113)99-67(83(116)97-65(48)79(112)92-9)72(122-60-32-85(6,89)75(108)38(4)117-60)42-17-21-46(22-18-42)119-56-28-45-29-57(73(56)124-84-74(71(107)70(106)58(36-100)121-84)123-61-33-86(7,90)76(109)39(5)118-61)120-55-24-20-44(27-50(55)87)68(104)66(98-77(110)51(91-8)25-37(2)3)82(115)94-52(31-59(88)103)78(111)95-64(45)81(114)96-63/h13-24,26-30,37-39,51-52,58,60-61,63-68,70-72,74-76,84,91,93,100-102,104-109H,10-12,25,31-36,89-90H2,1-9H3,(H2,88,103)(H,92,112)(H,94,115)(H,95,111)(H,96,114)(H,97,116)(H,98,110)(H,99,113)/t38-,39-,51+,52-,58+,60-,61-,63+,64+,65-,66+,67-,68+,70+,71-,72+,74+,75-,76-,84?,85-,86-/m0/s1

InChIKey

XIZLHZBVELZBCX-HNKZRKDASA-N

Compound name

(1S,2R,18R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(3R,4S,5S,6R)-3-[(2R,4S,5R,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)-36-[[(4-butylphenyl)methylamino]methyl]-15-chloro-18,32,35,37-tetrahydroxy-N-methyl-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),30,32,34,36,38,46-pentadecaene-40-carboxamide

Related CIDs

• CID 16204748