Rp 71955

Structural Information

Molecular Formula

C₉₇H₁₃₁N₂₃O₂₆S₄

SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)NC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)CC4=CC=CC=C4)NC(=O)[C@@H](NC2=O)CC(=O)N)CC5=CC=C(C=C5)O)C)C(C)C)C(C)C)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)O)CO

InChI

InChI=1S/C97H131N23O26S4/c1-11-50(8)80-94(142)103-40-75(126)107-67(42-121)90(138)116-70-45-149-150-46-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)117-95(143)78(48(4)5)120-96(144)79(49(6)7)119-82(130)52(10)105-85(133)61(33-55-26-28-57(122)29-27-55)106-74(125)39-102-84(132)68-43-147-148-44-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-80)108-73(124)36-65(114-88(136)64(35-72(98)123)113-92(70)140)89(137)111-62(31-53-20-14-12-15-21-53)86(134)104-51(9)81(129)100-38-76(127)109-68/h12-29,37,47-52,60-71,78-80,99,121-122H,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,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,130)(H,120,144)(H,145,146)/t50-,51-,52-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-/m0/s1

InChIKey

AJFZCVFYMNSDFP-NEKRQKPVSA-N

Compound name

(2S)-2-[[(2S)-2-[[(1S,4S,7S,13R,19S,22S,25S,28S,31R,36R,39S,45S,51S,54R,60S)-60-(2-amino-2-oxoethyl)-4-benzyl-45-[(2S)-butan-2-yl]-39-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-7,22-dimethyl-51-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,38,41,44,47,50,53,56,59,62-nonadecaoxo-25,28-di(propan-2-yl)-33,34,64,65-tetrathia-3,6,9,12,15,18,21,24,27,30,37,40,43,46,49,52,55,58,61-nonadecazatricyclo[34.21.5.413,54]hexahexacontane-31-carbonyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Related CIDs

• CID 16130162