Analyte Name

Digoxigenin-3-carboxymethyloxime

CAS Number

60022-22-2

Molecular Formula

C25 H35 N O7

Molecular Weight

461.548

Accurate Mass

461.241

SMILES

C[C@]12CCC(=NOCC(=O)O)C[C@H]1CC[C@@H]3[C@@H]2C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5

InChI

InChI=1S/C25H35NO7/c1-23-7-5-16(26-33-13-21(28)29)10-15(23)3-4-18-19(23)11-20(27)24(2)17(6-8-25(18,24)31)14-9-22(30)32-12-14/h9,15,17-20,27,31H,3-8,10-13H2,1-2H3,(H,28,29)/t15-,17-,18-,19+,20-,23+,24+,25+/m1/s1

IUPAC

2-[[(5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

Country of Origin

CANADA

Product Format

Neat