Ilatreotide

Structural Information

Molecular Formula

C₆₁H₈₆N₁₀O₂₀S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC[C@@]6([C@H]([C@@H]([C@@H](CO6)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C(=O)N[C@H](CO)[C@@H](C)O)O

InChI

InChI=1S/C61H86N10O20S2/c1-31(74)42(25-72)68-58(86)44-29-93-92-28-43(69-54(82)39(21-33-13-5-3-6-14-33)64-30-61(88)52(80)51(45(76)27-89-61)91-60-50(79)49(78)48(77)46(26-73)90-60)57(85)66-40(22-34-15-7-4-8-16-34)55(83)67-41(23-35-24-63-37-18-10-9-17-36(35)37)56(84)65-38(19-11-12-20-62)53(81)71-47(32(2)75)59(87)70-44/h3-10,13-18,24,31-32,38-52,60,63-64,72-80,88H,11-12,19-23,25-30,62H2,1-2H3,(H,65,84)(H,66,85)(H,67,83)(H,68,86)(H,69,82)(H,70,87)(H,71,81)/t31-,32-,38+,39-,40+,41-,42-,43+,44+,45-,46-,47+,48-,49+,50-,51-,52+,60-,61-/m1/s1

InChIKey

FYSDQQZUTAKKQX-CULBQIHKSA-N

Compound name

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-[[(2R)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,5-trihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylamino]propanoyl]amino]-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

Related CIDs

• CID 72046