Ala-ser-gly-trp-val-ala-abu-leu-abu-ile-glu-ala-gly-abu-val-ile-ala-ala-ala

Structural Information

Molecular Formula

C₈₁H₁₂₄N₂₀O₂₄S₄

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CS[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@@H](SC[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CS(=O)[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)[C@@H](C)CC)C(C)C)NC(=O)CNC2=O)C)C(=O)O)C)C)C(=O)N1)CC(C)C)NC(=O)[C@@H]4CSC[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/C81H124N20O24S4/c1-15-37(9)60-76(118)88-47(21-22-57(105)106)69(111)91-52-31-127-40(12)62(101-73(115)51-30-126-29-45(82)66(108)90-50(28-102)67(109)84-26-55(103)87-49(71(113)96-58(35(5)6)74(116)92-51)24-43-25-83-46-20-18-17-19-44(43)46)78(120)89-48(23-34(3)4)70(112)100-63(79(121)99-60)41(13)128-32-53-72(114)86-39(11)65(107)94-54(81(123)124)33-129(125)42(14)64(95-56(104)27-85-68(52)110)80(122)97-59(36(7)8)75(117)98-61(38(10)16-2)77(119)93-53/h17-20,25,34-42,45,47-54,58-64,83,102H,15-16,21-24,26-33,82H2,1-14H3,(H,84,109)(H,85,110)(H,86,114)(H,87,103)(H,88,118)(H,89,120)(H,90,108)(H,91,111)(H,92,116)(H,93,119)(H,94,107)(H,95,104)(H,96,113)(H,97,122)(H,98,117)(H,99,121)(H,100,112)(H,101,115)(H,105,106)(H,123,124)/t37-,38-,39-,40-,41-,42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,58-,59-,60-,61-,62-,63-,64-,129?/m0/s1

InChIKey

LOHAAMWDKJNSML-MOPWJEJXSA-N

Compound name

(1R,4S,5R,8S,11R,12S,15R,21R,22S,25R,28S,33S,36S,41S,44S)-11-[[(3R,6S,9S,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-33,44-bis[(2S)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8-(2-methylpropyl)-7,10,16,19,23,27,30,32,35,38,40,43,46-tridecaoxo-36-propan-2-yl-3,13,23lambda4-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid

Related CIDs

• CID 16204841