SECRETIN (21-27)

45323-83-9

MFCD00272707

C36 H68 N12 O8 . 2 Br H . 3 H2 O

1012.88

InChI=1S/C36H68N12O8.2BrH.3H2O/c1-18(2)14-24(35(56)48-29(21(7)8)30(39)51)44-28(50)17-43-32(53)23(11-12-27(38)49)45-33(54)26(16-20(5)6)47-34(55)25(15-19(3)4)46-31(52)22(37)10-9-13-42-36(40)41;;;;;/h18-26,29H,9-17,37H2,1-8H3,(H2,38,49)(H2,39,51)(H,43,53)(H,44,50)(H,45,54)(H,46,52)(H,47,55)(H,48,56)(H4,40,41,42);2*1H;3*1H2/t22-,23-,24-,25-,26-,29-;;;;;/m0...../s1

InChIKey=ZKIAUHHLSARWRQ-AOUYPFNKSA-N

CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)N.O.O.O.Br.Br

H bond donor:12

H bond acceptor:20

XLogP3:-6.0

Bulk/Fine:F