(cyclic)-[ckwltewipwtwac]

Structural Information

Molecular Formula

C₈₉H₁₁₇N₁₉O₁₉S₂

SMILES

CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[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)N1)CC3=CNC4=CC=CC=C43)CCC(=O)O)[C@@H](C)O)CC(C)C)CC5=CNC6=CC=CC=C65)CCCCN)N)C(=O)O)C)CC7=CNC8=CC=CC=C87)[C@@H](C)O)CC9=CNC1=CC=CC=C19

InChI

InChI=1S/C89H117N19O19S2/c1-8-46(4)73-88(125)108-33-19-29-71(108)85(122)102-69(38-53-42-95-62-27-16-12-23-57(53)62)84(121)107-75(49(7)110)87(124)103-66(35-50-39-92-59-24-13-9-20-54(50)59)80(117)96-47(5)76(113)104-70(89(126)127)44-129-128-43-58(91)77(114)97-63(28-17-18-32-90)78(115)100-67(36-51-40-93-60-25-14-10-21-55(51)60)81(118)99-65(34-45(2)3)82(119)106-74(48(6)109)86(123)98-64(30-31-72(111)112)79(116)101-68(83(120)105-73)37-52-41-94-61-26-15-11-22-56(52)61/h9-16,20-27,39-42,45-49,58,63-71,73-75,92-95,109-110H,8,17-19,28-38,43-44,90-91H2,1-7H3,(H,96,117)(H,97,114)(H,98,123)(H,99,118)(H,100,115)(H,101,116)(H,102,122)(H,103,124)(H,104,113)(H,105,120)(H,106,119)(H,107,121)(H,111,112)(H,126,127)/t46-,47-,48+,49+,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,75-/m0/s1

InChIKey

LNHCVHSDJZTGDH-SOIVERCZSA-N

Compound name

(3S,6S,9S,12S,15S,18S,21S,24R,29R,32S,35S,38S,41S,44S)-24-amino-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9-(2-carboxyethyl)-12,38-bis[(1R)-1-hydroxyethyl]-6,18,35,41-tetrakis(1H-indol-3-ylmethyl)-32-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,31,34,37,40,43-tridecaoxo-26,27-dithia-1,4,7,10,13,16,19,22,30,33,36,39,42-tridecazabicyclo[42.3.0]heptatetracontane-29-carboxylic acid

Related CIDs

• CID 71596599