WIN 66306

Name: WIN 66306
CAS#: 151928-32-4
Chemical Formula: C41H52N8O9
Exact Mass: 800.3857
Molecular Weight: 800.914
Elemental Analysis: C, 61.49; H, 6.54; N, 13.99; O, 17.98

Description: WIN 66306 is a cyclic heptapeptide antagonist of neurokinin-1 (NK1) and NK2 receptors originally isolated from A. flavipes. It binds to NK1 and NK2 receptors and inhibits contractions induced by substance P in isolated guinea pig ileum in a concentration-dependent manner.

IUPAC/Chemical Name: (6S,12S,18S,23aS)-18-((1H-indol-3-yl)methyl)-12-((R)-hydroxy(4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl)methyl)-6-isopropylhexadecahydro-1H-pyrrolo[1,2-a][1,4,7,10,13,16,19]heptaazacyclohenicosine-1,4,7,10,13,16,19-heptaone

InChi Key: BNPYZZVTLFIGQT-FAWZPQLUSA-N

InChi Code: InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-40(57)45-19-32(51)46-29(17-26-18-42-28-9-6-5-8-27(26)28)41(58)49-15-7-10-30(49)38(55)43-20-33(52)47-35(23(3)4)39(56)44-21-34(53)48-36/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,56)(H,45,57)(H,46,51)(H,47,52)(H,48,53)/t29-,30-,35-,36-,37+/m0/s1

SMILES Code: O=C1N2[C@@]([H])(CCC2)C(NCC(N[C@@H](C(C)C)C(NCC(N[C@@]([H])([C@H](O)C3=CC(C/C=C(C)\C)=C(O)C=C3)C(NCC(N[C@H]1CC4=CNC5=CC=CC=C45)=O)=O)=O)=O)=O)=O

Appearance: Solid powder