(2s)-2-[[(1s,4s,7s,10s,18s,21s,27s,30s,36r,37s,40s)-37-[[(2s)-2-[[(2s)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-benzyl-30-(hydroxymethyl)-21,40-bis[(4-hydroxyphenyl)methyl]-7-(3-methoxy-3-oxopropyl)-36-methyl-2,5,8,12,19,22,28,31,34,38,41-undecaoxo-35-oxa-3,6,9,13,20,23,29,32,39,42-decazatricyclo[16.14.10.023,27]dotetracontane-10-carbonyl]amino]-3-phenylpropanoic acid

Structural Information

Molecular Formula

C₈₂H₁₀₀N₁₄O₂₄

SMILES

C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC2=O)CC4=CC=C(C=C4)O)CO)CC5=CC=CC=C5)CCC(=O)OC)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)CC7=CC=C(C=C7)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=CC=C8)NC(=O)C

InChI

InChI=1S/C82H100N14O24/c1-45-69(95-78(113)64(44-98)93-72(107)56(84-46(2)99)36-47-16-7-4-8-17-47)80(115)90-58(38-50-24-28-52(100)29-25-50)74(109)85-54-22-13-14-34-83-66(102)41-59(75(110)92-62(82(117)118)40-49-20-11-6-12-21-49)88-71(106)55(32-33-67(103)119-3)86-73(108)57(37-48-18-9-5-10-19-48)87-76(111)60(42-68(104)120-45)89-77(112)63(43-97)94-79(114)65-23-15-35-96(65)81(116)61(91-70(54)105)39-51-26-30-53(101)31-27-51/h4-12,16-21,24-31,45,54-65,69,97-98,100-101H,13-15,22-23,32-44H2,1-3H3,(H,83,102)(H,84,99)(H,85,109)(H,86,108)(H,87,111)(H,88,106)(H,89,112)(H,90,115)(H,91,105)(H,92,110)(H,93,107)(H,94,114)(H,95,113)(H,117,118)/t45-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,69+/m1/s1

InChIKey

BNCSFXKJMAWFSD-FBBTTXGWSA-N

Compound name

(2S)-2-[[(1S,4S,7S,10S,18S,21S,27S,30S,36R,37S,40S)-37-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-benzyl-30-(hydroxymethyl)-21,40-bis[(4-hydroxyphenyl)methyl]-7-(3-methoxy-3-oxopropyl)-36-methyl-2,5,8,12,19,22,28,31,34,38,41-undecaoxo-35-oxa-3,6,9,13,20,23,29,32,39,42-decazatricyclo[16.14.10.023,27]dotetracontane-10-carbonyl]amino]-3-phenylpropanoic acid

Related CIDs

• CID 155801661