Chembl2027842

Structural Information

Molecular Formula

C₁₀₈H₁₁₀N₁₂O₆₄S₁₃

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)OS(=O)(=O)O)C(=O)N[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)N[C@@H](CC5=CC=C(C=C5)OS(=O)(=O)O)C(=O)O)NC(=O)[C@H](CC6=CC=C(C=C6)OS(=O)(=O)O)NC(=O)[C@H](CC7=CC=C(C=C7)OS(=O)(=O)O)NC(=O)[C@H](CC8=CC=C(C=C8)OS(=O)(=O)O)NC(=O)[C@H](CC9=CC=C(C=C9)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C108H110N12O64S13/c121-97(109-86(50-62-3-27-74(28-4-62)174-187(140,141)142)98(122)111-88(52-64-7-31-76(32-8-64)176-189(146,147)148)100(124)113-90(54-66-11-35-78(36-12-66)178-191(152,153)154)102(126)115-92(56-68-15-39-80(40-16-68)180-193(158,159)160)104(128)117-94(58-70-19-43-82(44-20-70)182-195(164,165)166)106(130)119-96(108(132)133)60-72-23-47-84(48-24-72)184-197(170,171)172)85(49-61-1-25-73(26-2-61)173-186(137,138)139)110-99(123)87(51-63-5-29-75(30-6-63)175-188(143,144)145)112-101(125)89(53-65-9-33-77(34-10-65)177-190(149,150)151)114-103(127)91(55-67-13-37-79(38-14-67)179-192(155,156)157)116-105(129)93(57-69-17-41-81(42-18-69)181-194(161,162)163)118-107(131)95(120-185(134,135)136)59-71-21-45-83(46-22-71)183-196(167,168)169/h1-48,85-96,120H,49-60H2,(H,109,121)(H,110,123)(H,111,122)(H,112,125)(H,113,124)(H,114,127)(H,115,126)(H,116,129)(H,117,128)(H,118,131)(H,119,130)(H,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)(H,161,162,163)(H,164,165,166)(H,167,168,169)(H,170,171,172)/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-/m0/s1

InChIKey

ZQTVBXPILJOIIR-UTLUHAOISA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(sulfoamino)-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoic acid

Related CIDs

• CID 16130559