Sodium Carboxylate of Nystatin

Analyte Name

Sodium Carboxylate of Nystatin

Molecular Formula

C47H76NNaO18

Molecular Weight

966.1

Accurate Mass

965.5

SMILES

C[C@H]([C@H]([C@@H](C)[C@@H](O)C)O)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]1[C@H](C(O)=O)[C@@H](O)C[C@](C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC([O-])=O)(O)O1)OC2[C@@H](O)[C@@H](N)[C@H](O)[C@@H](C)O2.[Na+]

InChI

InChI=1S/C47H77NO18.Na/c1-27(42(58)28(2)29(3)49)17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(65-46-44(60)41(48)43(59)30(4)64-46)24-38-40(45(61)62)37(55)26-47(63,66-38)25-36(54)35(53)20-19-31(50)21-32(51)22-33(52)23-39(56)57;/h5-6,8,10-18,27-38,40-44,46,49-55,58-60,63H,7,9,19-26,48H2,1-4H3,(H,56,57)(H,61,62);/q;+1/p-1/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+;/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46?,47+;/m0./s1

IUPAC

sodium (3R,5R,7R,10R,11R)-12-((2S,4S,5R,6S)-6-((2R,3E,5E,7E,9E,13E,15E,17S,18R,19S,20S)-2-(((3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-18,20-dihydroxy-17,19-dimethylhenicosa-3,5,7,9,13,15-hexaen-1-yl)-5-carboxy-2,4-dihydroxytetrahydro-2H-pyran-2-yl)-3,5,7,10,11-pentahydroxydodecanoate

Country of Origin

CANADA

Product Format

Neat