Dtxsid401047485

Structural Information

Molecular Formula

C₈₀H₁₀₀N₁₄O₂₃

SMILES

C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)CC[C@H](C(=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)N[C@@H](CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC9=CC=C(C=C9)O)NC(=O)C

InChI

InChI=1S/C80H100N14O23/c1-41(2)32-56-71(105)86-55-12-7-8-30-81-65(100)28-26-53(84-61(80(114)115)35-46-18-24-50(99)25-19-46)69(103)54-27-29-66(101)116-40-63(92-77(111)64-13-9-31-94(64)79(113)60(90-70(55)104)34-45-16-22-49(98)23-17-45)76(110)88-59(74(108)87-58(73(107)85-54)36-47-38-82-52-11-6-5-10-51(47)52)37-67(102)117-42(3)68(78(112)89-56)93-75(109)62(39-95)91-72(106)57(83-43(4)96)33-44-14-20-48(97)21-15-44/h5-6,10-11,14-25,38,41-42,53-64,68,82,84,95,97-99H,7-9,12-13,26-37,39-40H2,1-4H3,(H,81,100)(H,83,96)(H,85,107)(H,86,105)(H,87,108)(H,88,110)(H,89,112)(H,90,104)(H,91,106)(H,92,111)(H,93,109)(H,114,115)/t42-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,68+/m1/s1

InChIKey

NFNSLVJFCIPOAU-SOBUNMMOSA-N

Compound name

(2S)-2-[[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44R)-30-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,46-nonazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-44-yl]amino]-3-(4-hydroxyphenyl)propanoic acid

Related CIDs

• CID 163111498