H-cys-leu-gly-val-gly-ser-cys-asn-asp-phe-ala-gly-cys-gly-tyr-ala-ile-val-cys-phe-trp-oh

Structural Information

Molecular Formula

C₉₇H₁₃₁N₂₃O₂₇S₄

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC(=O)ON[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CC5=CC=CC=C5)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CO)C(C)C)CC(C)C)CC(=O)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O)C(C)C

InChI

InChI=1S/C97H131N23O27S4/c1-11-50(8)80-96(144)118-79(49(6)7)95(143)116-70(92(140)111-63(32-54-22-16-13-17-23-54)87(135)114-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)45-150-149-44-69-91(139)112-64(35-72(98)123)88(136)113-65-36-77(128)147-120-71(93(141)109-60(30-47(2)3)83(131)101-41-76(127)117-78(48(4)5)94(142)103-40-74(125)107-67(42-121)90(138)115-69)46-151-148-43-68(108-75(126)38-100-81(129)51(9)104-86(134)62(110-89(65)137)31-53-20-14-12-15-21-53)84(132)102-39-73(124)106-61(33-55-26-28-57(122)29-27-55)85(133)105-52(10)82(130)119-80/h12-29,37,47-52,60-71,78-80,99,120-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,124)(H,107,125)(H,108,126)(H,109,141)(H,110,137)(H,111,140)(H,112,139)(H,113,136)(H,114,135)(H,115,138)(H,116,143)(H,117,127)(H,118,144)(H,119,130)(H,145,146)/t50-,51-,52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-/m0/s1

InChIKey

WFTRJQKEQLTUDO-NEKRQKPVSA-N

Compound name

(2S)-2-[[(2S)-2-[[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,61S)-61-(2-amino-2-oxoethyl)-4-benzyl-25-[(2S)-butan-2-yl]-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,57,60,63-nonadecaoxo-28,45-di(propan-2-yl)-56-oxa-33,34,65,66-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,59,62-nonadecazatricyclo[34.22.5.413,54]heptahexacontane-31-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Related CIDs

• CID 16197412