AMANIN

21150-21-0

MFCD01747009

C39 H53 N9 O14 S

903.963

InChI=1S/C39H53N9O14S/c1-4-17(2)31-36(59)41-12-28(52)42-25-16-63(62)38-21(20-7-5-6-8-22(20)45-38)10-23(33(56)40-13-29(53)46-31)43-37(60)32(18(3)27(51)15-49)47-35(58)26-9-19(50)14-48(26)39(61)24(11-30(54)55)44-34(25)57/h5-8,17-19,23-27,31-32,45,49-51H,4,9-16H2,1-3H3,(H,40,56)(H,41,59)(H,42,52)(H,43,60)(H,44,57)(H,46,53)(H,47,58)(H,54,55)/t17?,18-,19?,23-,24-,25+,26?,27-,31-,32-,63?/m0/s1

InChIKey=QCZXQEYEVLCQHL-RUYXGJABSA-N

CCC(C)[C@H]1C(=O)NCC(=O)N[C@@H]2CS(=O)c3c(c4ccccc4[nH]3)C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)C5CC(CN5C(=O)[C@@H](NC2=O)CC(=O)O)O)[C@@H](C)[C@H](CO)O

pro_donors:12

pro_acceptors:23

XLogP3:0.0

Bulk/Fine:F