5-(2,5-二甲氧苯基)-3-(甲基硫烷基)-1,2,4-三嗪

74686-30-9

MFCD03265630

C40 H55 N O13

757.869

InChI=1S/C40H55NO13/c1-21(2)16-28(43)41-30-32(54-29(44)11-10-23-8-6-5-7-9-23)31(45)25(19-42)53-34(30)52-24-17-37(4)26-13-15-39(51)20-38(26,33(46)22(39)3)14-12-27(37)40(18-24,35(47)48)36(49)50/h5-9,21,24-27,30-34,42,45-46,51H,3,10-20H2,1-2,4H3,(H,41,43)(H,47,48)(H,49,50)/t24-,25+,26?,27-,30+,31+,32+,33-,34+,37-,38+,39-/m0/s1

InChIKey=KORXNOWCVVACSW-JNEVZASGSA-N

CC(C)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3(C4CC[C@@]5(C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)O)C)CO)O)OC(=O)CCc6ccccc6

pro_donors:7

pro_acceptors:14

XLogP3:0.0

Bulk/Fine:F