(2s)-2-[[(1s,4s,7s,10s,19s,22s,28s,31s,37r,38s,41s)-38-[[(2s)-2-[[2-[[(2s)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1h-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula

C₈₄H₁₀₇N₁₇O₂₆S

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](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=CNC6=CC=CC=C65)CCC(=O)OC)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)O)CCSC)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)C

InChI

InChI=1S/C84H107N17O26S/c1-43-71(100-79(119)60(38-66(85)107)90-68(109)41-88-72(112)58(89-44(2)103)34-45-14-20-49(104)21-15-45)82(122)94-57(30-33-128-4)76(116)91-54-12-7-8-31-86-67(108)28-26-55(75(115)98-63(84(124)125)36-47-18-24-51(106)25-19-47)92-74(114)56(27-29-69(110)126-3)93-77(117)59(37-48-40-87-53-11-6-5-10-52(48)53)95-78(118)61(39-70(111)127-43)96-80(120)64(42-102)99-81(121)65-13-9-32-101(65)83(123)62(97-73(54)113)35-46-16-22-50(105)23-17-46/h5-6,10-11,14-25,40,43,54-65,71,87,102,104-106H,7-9,12-13,26-39,41-42H2,1-4H3,(H2,85,107)(H,86,108)(H,88,112)(H,89,103)(H,90,109)(H,91,116)(H,92,114)(H,93,117)(H,94,122)(H,95,118)(H,96,120)(H,97,113)(H,98,115)(H,99,121)(H,100,119)(H,124,125)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,71+/m1/s1

InChIKey

YEJXJFKDCRKSRQ-LBHOYRLISA-N

Compound name

(2S)-2-[[(1S,4S,7S,10S,19S,22S,28S,31S,37R,38S,41S)-38-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-31-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-4-(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylsulfanylethyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 16146311