DEFLUINA

52623-83-3

MFCD01747925

C35 H41 N5 O5 . C33 H37 N5 O5 . C21 H24 N2 O3 . 2 C H4 O3 S

1740.07

InChI=1S/C35H41N5O5.C33H37N5O5.C21H24N2O3.2CH4O3S/c1-20(2)34(37-31(41)26-15-14-23-24-11-7-12-25-30(24)22(19-36-25)18-27(23)38(26)3)33(43)40-28(17-21-9-5-4-6-10-21)32(42)39-16-8-13-29(39)35(40,44)45-34;1-32(35-29(39)24-14-13-21-22-10-6-11-23-28(22)20(18-34-23)17-25(21)36(24)2)31(41)38-26(16-19-8-4-3-5-9-19)30(40)37-15-7-12-27(37)33(38,42)43-32;1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;2*1-5(2,3)4/h4-7,9-12,19-20,23,26-29,36,44H,8,13-18H2,1-3H3,(H,37,41);3-6,8-11,18,21,24-27,34,42H,7,12-17H2,1-2H3,(H,35,39);3-6,11-12,15-16,19,22H,7-10H2,1-2H3;2*1H3,(H,2,3,4)/t23-,26+,27-,28+,29+,34-,35+;21-,24+,25-,26+,27+,32-,33+;12-,15-,16+,19-;;/m110../s1

InChIKey=IIHGNTVSIOOACX-JFRDXZQHSA-N

C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC.CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5CC[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N5C.C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5CC[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6N5C.CS(=O)(=O)O.CS(=O)(=O)O

H bond donor:3

H bond acceptor:10

XLogP3:3.0

Bulk/Fine:F