Schembl29884543

Structural Information

Molecular Formula

C₈₅H₁₀₀N₁₆O₂₄

SMILES

C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](NC(=O)[C@@H]3CCC(=O)OC[C@@H](C(=O)N[C@@H](CC(=O)O1)C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC2=O)CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)CC9=CC=CC=C9)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C

InChI

InChI=1S/C85H100N16O24/c1-45-73(100-70(108)43-88-69(107)42-89-74(111)60(90-46(2)102)36-48-17-23-52(103)24-18-48)83(120)96-61(35-47-11-4-3-5-12-47)78(115)91-57-15-8-9-33-86-68(106)31-29-58(77(114)98-65(85(122)123)38-50-21-27-54(105)28-22-50)92-76(113)59-30-32-71(109)124-44-66(99-82(119)67-16-10-34-101(67)84(121)64(97-75(57)112)37-49-19-25-53(104)26-20-49)81(118)95-63(40-72(110)125-45)80(117)94-62(79(116)93-59)39-51-41-87-56-14-7-6-13-55(51)56/h3-7,11-14,17-28,41,45,57-67,73,87,103-105H,8-10,15-16,29-40,42-44H2,1-2H3,(H,86,106)(H,88,107)(H,89,111)(H,90,102)(H,91,115)(H,92,113)(H,93,116)(H,94,117)(H,95,118)(H,96,120)(H,97,112)(H,98,114)(H,99,119)(H,100,108)(H,122,123)/t45-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,73+/m1/s1

InChIKey

GZWAMQUNOCFCLH-UXBLHMAISA-N

Compound name

(2S)-2-[[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-30-[[2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-33-benzyl-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 16173132