Plecanatide（CAS号：467426-54-6）

S1C[C@@]2([H])C(N[C@H](C(N[C@@H](CC(N)=O)C(N[C@H](C(N[C@@H](C)C(N[C@]([H])(C(N[C@]([H])(C(NCC(N[C@H](C(N[C@H](C(=O)O)CC(C)C)=O)CS1)=O)=O)[C@@H](C)O)=O)CSSC[C@@H](C(N[C@@H](CCC(=O)O)C(N[C@H](C(N2)=O)CC(C)C)=O)=O)NC([C@H](CCC(=O)O)NC([C@H](CC(=O)O)NC([C@H](CC(N)=O)N)=O)=O)=O)=O)=O)C(C)C)=O)=O)C(C)C)=O

InChI

1S/C65H104N18O26S4/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/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)/t29-,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,48-,49-,50-/m0/s1

InChIKey

NSPHQWLKCGGCQR-DLJDZFDSSA-N

LogP

-8.148299999999962

拓扑极性表面积

718.1300000000002 Ų

氢键供体/受体

26 / 44

复杂度

3490