ADELPHANE

51810-90-3

MFCD01741393

C33 H40 N2 O9 . C8 H10 N6 . H2 O4 S

896.971

InChI=1S/C33H40N2O9.C8H10N6.H2O4S/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;9-11-7-5-3-1-2-4-6(5)8(12-10)14-13-7;1-5(2,3)4/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-4H,9-10H2,(H,11,13)(H,12,14);(H2,1,2,3,4)/t18-,22+,24-,27-,28+,31+;;/m1../s1

InChIKey=AXQJLSWBEWJJLV-IOSAXKQOSA-N

COc1ccc2c(c1)[nH]c3c2CCN4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC.c1ccc\2c(c1)/c(=N/N)/[nH][nH]/c2=N/N.OS(=O)(=O)O

H bond donor:1

H bond acceptor:11

XLogP3:3.0

Bulk/Fine:F