Analyte Name

17Alpha-Pregn-4-ene-21,21-dicarboxylic acid, 17-hydroxy-3-oxo-, 21,17-lactone, Potassium Salt (Mixture of 21-Alpha And Beta- Isomers)

Molecular Formula

C23 H29 K O5

Molecular Weight

424.58

Accurate Mass

424.17

SMILES

C[C@@]12C(CC[C@]3([H])[C@]2([H])CC[C@@]4(C)[C@@]3([H])CC[C@]45OC(C(C(O[K])=O)C5)=O)=CC(CC1)=O

InChI

InChI=1S/C23H30O5.K/c1-21-8-5-14(24)11-13(21)3-4-15-17(21)6-9-22(2)18(15)7-10-23(22)12-16(19(25)26)20(27)28-23;/h11,15-18H,3-10,12H2,1-2H3,(H,25,26);/q;+1/p-1/t15-,16?,17+,18+,21+,22+,23-;/m1./s1

IUPAC

potassium (8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-1,2,3,4',5',6,7,8,9,10,11,12,13,14,15,16-hexadecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-4'-carboxylate

Alternate CAS Number

Free form: 2537956-65-1

Country of Origin

CANADA

Product Format

Neat