Analyte Name

Desfluoromethyl Fluticasone Furoate Disulfide

CAS Number

3086156-08-0

Molecular Formula

C52H54F4O12S2

Molecular Weight

1011.1

Accurate Mass

1010.3

SMILES

C[C@]1([C@@]([C@@]2([H])[C@]([C@H](C1)O)([C@@]3(C([C@H](C2)F)=CC(C=C3)=O)C)F)([H])C[C@H]4C)[C@@]4(OC(C5=CC=CO5)=O)C(SSC([C@@]6([C@@]7([C@@]([C@@]8([H])[C@]([C@H](C7)O)([C@@]9(C([C@H](C8)F)=CC(C=C9)=O)C)F)([H])C[C@H]6C)C)OC(C%10=CC=CO%10)=O)=O)=O

InChI

InChI=1S/C52H54F4O12S2/c1-25-17-29-31-21-35(53)33-19-27(57)11-13-45(33,3)49(31,55)39(59)23-47(29,5)51(25,67-41(61)37-9-7-15-65-37)43(63)69-70-44(64)52(68-42(62)38-10-8-16-66-38)26(2)18-30-32-22-36(54)34-20-28(58)12-14-46(34,4)50(32,56)40(60)24-48(30,52)6/h7-16,19-20,25-26,29-32,35-36,39-40,59-60H,17-18,21-24H2,1-6H3/t25-,26-,29+,30+,31+,32+,35+,36+,39+,40+,45+,46+,47+,48+,49+,50+,51+,52+/m1/s1

IUPAC

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]disulfanyl]carbonyl-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Country of Origin

CANADA

Product Format

Neat