Dtxsid801046677

Structural Information

Molecular Formula

C₈₂H₁₀₂N₁₄O₂₅

SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC(=O)O)CC5=CC=CC=C5)CCC(=O)OC)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)C)O

InChI

InChI=1S/C82H102N14O25/c1-45(99)69(95-78(115)64(44-98)93-72(109)56(84-46(2)100)36-47-16-7-4-8-17-47)80(117)90-58(38-50-24-28-52(101)29-25-50)74(111)85-54-22-13-14-34-83-66(103)41-59(75(112)92-62(82(119)120)40-49-20-11-6-12-21-49)88-71(108)55(32-33-68(106)121-3)86-73(110)57(37-48-18-9-5-10-19-48)87-76(113)60(42-67(104)105)89-77(114)63(43-97)94-79(116)65-23-15-35-96(65)81(118)61(91-70(54)107)39-51-26-30-53(102)31-27-51/h4-12,16-21,24-31,45,54-65,69,97-99,101-102H,13-15,22-23,32-44H2,1-3H3,(H,83,103)(H,84,100)(H,85,111)(H,86,110)(H,87,113)(H,88,108)(H,89,114)(H,90,117)(H,91,107)(H,92,112)(H,93,109)(H,94,116)(H,95,115)(H,104,105)(H,119,120)/t45-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1

InChIKey

BFGWTGFCCHCPDG-FBBTTXGWSA-N

Compound name

(2S)-2-[[(3S,6S,14S,17S,20S,23S,26S,29S)-6-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-benzyl-23-(carboxymethyl)-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 155801649