Wve35guf46

Structural Information

Molecular Formula

C₈₈H₁₄₀N₂₂O₂₂S₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSS[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](SSC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CSS[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)C(C)C)CC(C)C)NC(=O)CNC2=O)C)C(=O)NCCCCCCCN)C)C)C(=O)N1)CC(C)C)NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N4)C(C)C)CC5=CNC6=CC=CC=C65)CO)N)C)CCC(=O)O

InChI

InChI=1S/C88H140N22O22S8/c1-15-45(10)68-85(129)97-54(25-26-65(114)115)77(121)102-60-39-136-139-48(13)70(110-82(126)61-37-134-133-36-52(90)73(117)100-58(35-111)74(118)93-33-63(112)96-57(80(124)107-67(44(8)9)83(127)103-61)31-50-32-92-53-24-20-19-23-51(50)53)87(131)99-56(30-42(4)5)79(123)109-71(88(132)108-68)49(14)140-137-40-62-81(125)95-46(11)72(116)101-59(75(119)91-28-22-18-16-17-21-27-89)38-135-138-47(12)69(105-64(113)34-94-76(60)120)86(130)98-55(29-41(2)3)78(122)106-66(43(6)7)84(128)104-62/h19-20,23-24,32,41-49,52,54-62,66-71,92,111H,15-18,21-22,25-31,33-40,89-90H2,1-14H3,(H,91,119)(H,93,118)(H,94,120)(H,95,125)(H,96,112)(H,97,129)(H,98,130)(H,99,131)(H,100,117)(H,101,116)(H,102,121)(H,103,127)(H,104,128)(H,105,113)(H,106,122)(H,107,124)(H,108,132)(H,109,123)(H,110,126)(H,114,115)/t45-,46-,47-,48-,49-,52-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-,68-,69-,70+,71+/m0/s1

InChIKey

MJFUYPWGLCNESS-GDXMLLAJSA-N

Compound name

3-[(1R,5S,6S,9S,12S,13S,17R,23R,24S,28R,31S,36S,39S,44S,47S)-28-(7-aminoheptylcarbamoyl)-12-[[(4R,7S,10S,16S,19R)-19-amino-16-(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-47-[(2S)-butan-2-yl]-5,13,24,31-tetramethyl-9,39-bis(2-methylpropyl)-8,11,18,21,30,33,35,38,41,43,46,49-dodecaoxo-36-propan-2-yl-3,4,14,15,25,26-hexathia-7,10,19,22,29,32,34,37,40,42,45,48-dodecazatricyclo[21.10.8.86,17]nonatetracontan-44-yl]propanoic acid

Related CIDs

• CID 171389983