138863-63-5

Structural Information

Molecular Formula

C₁₁₆H₁₆₁N₂₇O₃₂S₄

SMILES

CC[C@H](C)[C@@H](C(=N[C@@H]([C@@H](C)CC)C(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)O)O)N=C([C@H](CC(=O)O)N=C([C@H](CC(C)C)N=C([C@H](CC3=CN=CN3)N=C([C@@H]4CSSC[C@@H](C(=N[C@H](C(=N[C@H]5CSSC[C@@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N4)O)CC6=CC=CC=C6)O)CC7=CC=C(C=C7)O)O)C(C)C)O)N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C([C@@H](N=C5O)CC(=N)O)O)CO)O)CC8=CNC9=CC=CC=C98)O)CC(C)C)O)CC(=O)O)O)CCCCN)O)CCC(=O)O)O)O)CO)O)N)O)O)O)O

InChI

InChI=1S/C116H161N27O32S4/c1-11-59(9)94(114(172)135-83(116(174)175)41-64-47-122-71-27-19-17-25-68(64)71)143-115(173)95(60(10)12-2)142-107(165)82(45-92(152)153)133-100(158)75(37-57(5)6)127-104(162)79(42-65-48-120-55-123-65)130-110(168)86-52-177-176-51-69(118)96(154)136-84(49-144)109(167)140-87-53-178-179-54-88(112(170)141-93(58(7)8)113(171)134-77(39-62-29-31-66(146)32-30-62)101(159)128-76(102(160)139-86)38-61-22-14-13-15-23-61)138-98(156)73(33-34-90(148)149)125-97(155)72(28-20-21-35-117)124-106(164)81(44-91(150)151)132-99(157)74(36-56(3)4)126-103(161)78(40-63-46-121-70-26-18-16-24-67(63)70)129-108(166)85(50-145)137-105(163)80(43-89(119)147)131-111(87)169/h13-19,22-27,29-32,46-48,55-60,69,72-88,93-95,121-122,144-146H,11-12,20-21,28,33-45,49-54,117-118H2,1-10H3,(H2,119,147)(H,120,123)(H,124,164)(H,125,155)(H,126,161)(H,127,162)(H,128,159)(H,129,166)(H,130,168)(H,131,169)(H,132,157)(H,133,158)(H,134,171)(H,135,172)(H,136,154)(H,137,163)(H,138,156)(H,139,160)(H,140,167)(H,141,170)(H,142,165)(H,143,173)(H,148,149)(H,150,151)(H,152,153)(H,174,175)/t59-,60-,69-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,93-,94-,95-/m0/s1

InChIKey

SNFRCIMVSJSLQM-UFVULHCBSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S)-2-[[[(1R,4S,7S,10S,13S,16S,19S,22S,25R,28S,31R,36R,39S,42S,45S)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-22-(2-hydroxy-2-iminoethyl)-19,28-bis(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-45-propan-2-yl-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-4-[(2S,3S)-1-[(2S,3S)-1-[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-4-hydroxybutanoic acid

Related CIDs

• CID 101602693