Analyte Name

3-Ketofusidic Acid

CAS Number

4680-37-9

Molecular Formula

C31 H46 O6

Molecular Weight

514.69

Accurate Mass

514.3294

SMILES

C[C@H]1[C@@H]2CC[C@@]3(C)[C@@H]([C@H](O)C[C@H]4\C(=C(/CCC=C(C)C)\C(=O)O)\[C@H](C[C@]34C)OC(=O)C)[C@@]2(C)CCC1=O

InChI

InChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-22,24-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,24+,25-,27-,29-,30-,31-/m0/s1

IUPAC

(2Z)-2-[(4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite; Impurity

Product Format

Neat

API Family