Analyte Name

11beta,17,21-Trihydroxy-pregna-1,4-diene-3,20-dione 21-p-Toluenesulfonate

CAS Number

110558-70-8

Molecular Formula

C28 H34 O7 S

Molecular Weight

514.63

Accurate Mass

514.203

SMILES

Cc1ccc(cc1)S(=O)(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]23C

InChI

InChI=1S/C28H34O7S/c1-17-4-7-20(8-5-17)36(33,34)35-16-24(31)28(32)13-11-22-21-9-6-18-14-19(29)10-12-26(18,2)25(21)23(30)15-27(22,28)3/h4-5,7-8,10,12,14,21-23,25,30,32H,6,9,11,13,15-16H2,1-3H3/t21-,22-,23-,25+,26-,27-,28-/m0/s1

IUPAC

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-methylbenzenesulfonate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat