(2s)-2-[[(2s)-2-[[2-[[2-[[(2s)-2-[[2-[[2-[[2-[[2-[[2-[[(2s)-2-[[2-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

Structural Information

Molecular Formula

C₉₅H₉₇N₁₃O₃₀

SMILES

CC(C)[C@@H](C(=O)NC(C1=CC(=CC(=C1)O)O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)NC(C3=CC(=CC(=C3)O)O)C(=O)NC(C4=CC=C(C=C4)O)C(=O)NC(C5=CC(=CC(=C5)O)O)C(=O)N[C@@H](C(C)C)C(=O)NC(C6=CC(=CC(=C6)O)O)C(=O)NC(C7=CC=C(C=C7)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)C(C9=CC(=CC(=C9)O)O)NC(=O)C(C1=CC=C(C=C1)O)N

InChI

InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69-,70-,72?,73-,74-,75?,76?,77?,78?,79?,80?,81?,82?/m0/s1

InChIKey

QJQKBRUTBCTBKE-GDLMMHCQSA-N

Compound name

(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-2-(3,5-dihydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

Related CIDs

• CID 16130418