Analyte Name

Dexamethasone 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-(2-((3-oxopropyl)thio)acetamido)benzoic Acid

Molecular Formula

C47H46FNO12S

Molecular Weight

867.94

Accurate Mass

867.27

SMILES

C[C@@]12[C@](C[C@H]([C@]2(O)C(COC(CCSCC(NC3=CC(C(O)=O)=C(C4=C(C=C5)C(OC6=C4C=CC(O)=C6)=CC5=O)C=C3)=O)=O)=O)C)([H])[C@@]7([H])[C@@]([C@@]8(C(CC7)=CC(C=C8)=O)C)([C@H](C1)O)F

InChI

InChI=1S/C47H46FNO12S/c1-24-16-35-34-11-4-25-17-29(52)12-14-44(25,2)46(34,48)38(53)21-45(35,3)47(24,59)39(54)22-60-41(56)13-15-62-23-40(55)49-26-5-8-30(33(18-26)43(57)58)42-31-9-6-27(50)19-36(31)61-37-20-28(51)7-10-32(37)42/h5-10,12,14,17-20,24,34-35,38,50,53,59H,4,11,13,15-16,21-23H2,1-3H3,(H,49,55)(H,57,58)/t24-,34+,35+,38+,44+,45+,46+,47+/m1/s1

IUPAC

5-(2-((3-(2-((8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-3-oxopropyl)thio)acetamido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

Country of Origin

CANADA

Product Format

Neat