Enramycin a

Structural Information

Molecular Formula

C₁₀₇H₁₃₈Cl₂N₂₆O₃₁

SMILES

C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)C2=CC=C(C=C2)O)C)C[C@@H]3CN=C(N3)N)C4=CC(=C(C(=C4)Cl)O)Cl)CO)C5=CC=C(C=C5)O)C[C@@H]6CN=C(N6)N)CCCNC(=O)N)[C@H](C)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)[C@@H](C)O)CCCN)C9=CC=C(C=C9)O)NC(=O)[C@H](CC(=O)O)NC(=O)/C=C\C=C\CCCCC(C)C

InChI

InChI=1S/C107H138Cl2N26O31/c1-50(2)15-11-9-7-8-10-12-18-76(144)121-74(45-78(146)147)94(154)129-81-54(6)166-104(164)87(59-27-37-67(143)38-28-59)135-89(149)51(3)118-92(152)72(43-61-46-116-105(111)119-61)122-77(145)48-115-96(156)86(60-41-68(108)88(148)69(109)42-60)131-95(155)75(49-136)126-101(161)82(55-19-29-63(139)30-20-55)130-93(153)73(44-62-47-117-106(112)120-62)125-90(150)71(17-14-40-114-107(113)165)123-97(157)79(52(4)137)128-102(162)84(57-23-33-65(141)34-24-57)134-103(163)85(58-25-35-66(142)36-26-58)132-98(158)80(53(5)138)127-91(151)70(16-13-39-110)124-100(160)83(133-99(81)159)56-21-31-64(140)32-22-56/h8,10,12,18-38,41-42,50-54,61-62,70-75,79-87,136-143,148H,7,9,11,13-17,39-40,43-49,110H2,1-6H3,(H,115,156)(H,118,152)(H,121,144)(H,122,145)(H,123,157)(H,124,160)(H,125,150)(H,126,161)(H,127,151)(H,128,162)(H,129,154)(H,130,153)(H,131,155)(H,132,158)(H,133,159)(H,134,163)(H,135,149)(H,146,147)(H3,111,116,119)(H3,112,117,120)(H3,113,114,165)/b10-8+,18-12-/t51-,52+,53-,54-,61-,62-,70-,71+,72+,73-,74+,75-,79+,80-,81+,82+,83-,84-,85+,86+,87+/m1/s1

InChIKey

IPZGNBNNEDCXBK-SWEPSTQMSA-N

Compound name

(3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-9,24-bis[[(5R)-2-amino-4,5-dihydro-1H-imidazol-5-yl]methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3,5-dichloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid

Related CIDs

• CID 71587114