Analyte Name

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

CAS Number

13796-49-1

Molecular Formula

C24 H31 Br O6

Molecular Weight

495.403

Accurate Mass

494.13

SMILES

C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C

InChI

InChI=1S/C24H31BrO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1

IUPAC

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

Country of Origin

CANADA

Product Type

API

Product Format

Neat