ACECOBARB

52453-04-0

MFCD01714484

C18 H21 N O3 . C12 H12 N2 O3 . C10 H13 N O2 . C9 H8 O4 . C8 H10 N4 O2 . H3 O4 P

1183.17

InChI=1S/C18H21NO3.C12H12N2O3.C10H13NO2.C9H8O4.C8H10N4O2.H3O4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-3-13-10-6-4-9(5-7-10)11-8(2)12;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17);4-7H,3H2,1-2H3,(H,11,12);2-5H,1H3,(H,11,12);4H,1-3H3;(H3,1,2,3,4)/t11-,12+,13-,17-,18-;;;;;/m0...../s1

InChIKey=SGHTWHQDAWEBOD-YYWUANBLSA-N

CCC1(C(=O)NC(=O)NC1=O)c2ccccc2.CCOc1ccc(cc1)NC(=O)C.CC(=O)Oc1ccccc1C(=O)O.Cn1cnc2c1c(=O)n(c(=O)n2C)C.CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@H]1C5)O)OC.OP(=O)(O)O

pro_donors:1

pro_acceptors:4

XLogP3:1.0

Bulk/Fine:F