Plecanatide (acetate)

Iupac Name

(4S)-4-(((S)-2-(((S)-2-amino-1,4-dihydroxy-4-iminobutylidene)amino)-3-carboxy-1-hydroxypropylidene)amino)-5-(((1R,4S,7S,10S,13S,19S,22S,25R,32S,38R)-38-((((S)-1-carboxy-3-methylbutyl)imino)(hydroxy)methyl)-22-(2-carboxyethyl)-3,6,9,12,15,18,21,24,30,33,36-undecahydroxy-10-(2-hydroxy-2-iminoethyl)-32-((R)-1-hydroxyethyl)-19-isobutyl-7,13-diisopropyl-4-methyl-27,28,40,41-tetrathia-2,5,8,11,14,17,20,23,31,34,37-undecaazabicyclo[14.13.13]dotetraconta-2,5,8,11,14,17,20,23,30,33,36-undecaen-25-yl)imino)-5-hydroxypentanoic acid--acetic acid (1/1)

Inchi Code

1S/C65H104N18O26S4.C2H4O2/c1-25(2)15-34-55(98)80-41-24-113-110-21-38(58(101)77-37(65(108)109)16-26(3)4)71-44(87)20-69-62(105)50(30(10)84)83-61(104)40(78-51(94)29(9)70-63(106)48(27(5)6)81-57(100)35(18-43(68)86)76-64(107)49(28(7)8)82-60(41)103)23-112-111-22-39(59(102)73-32(53(96)75-34)11-13-45(88)89)79-54(97)33(12-14-46(90)91)72-56(99)36(19-47(92)93)74-52(95)31(66)17-42(67)85;1-2(3)4/h25-41,48-50,84H,11-24,66H2,1-10H3,(H2,67,85)(H2,68,86)(H,69,105)(H,70,106)(H,71,87)(H,72,99)(H,73,102)(H,74,95)(H,75,96)(H,76,107)(H,77,101)(H,78,94)(H,79,97)(H,80,98)(H,81,100)(H,82,103)(H,83,104)(H,88,89)(H,90,91)(H,92,93)(H,108,109);1H3,(H,3,4)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41?,48-,49-,50-;/m0./s1

InChI key

NTDAGCOLNINBIG-KOGWYMLYSA-N