CANDIDINE SODIUM SALT

101915-04-2

MFCD01743726

C48 H74 N O16 . Na

944.094

InChI=1S/C48H75NO16.Na/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-36(64-47-45(58)43(49)44(57)32(5)63-47)25-40-42(46(59)60)39(55)27-48(61,65-40)26-38(54)37(53)21-20-33(50)22-34(51)23-35(52)24-41(56)62-31(4)30(3)29(28)2;/h6-7,9,11-19,28-32,34-40,42-45,47,51-55,57-58,61H,8,10,20-27,49H2,1-5H3,(H,59,60);/q;+1/p-1/b7-6+,11-9+,14-12+,15-13+,18-16+,19-17+;/t28-,29+,30+,31-,32+,34+,35+,36-,37+,38+,39-,40-,42+,43-,44+,45-,47-,48+;/m0./s1

InChIKey=DSTTYHRIJGRESD-WONJKRRTSA-M

C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CCC(=O)C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1C)C)C)O)O)O)O)O)O)C(=O)[O-])O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O.[Na+]

pro_donors:9

pro_acceptors:17

XLogP3:-1.0

Bulk/Fine:F