Acetyldiethylstilbestrol 2,3,4-Tri-O-acetyl-Beta-D-glucuronide Methyl Ester

Analyte Name

Acetyldiethylstilbestrol 2,3,4-Tri-O-acetyl-beta-D-glucuronide Methyl Ester

CAS Number

40269-22-5

Molecular Formula

C33 H38 O12

Molecular Weight

626.65

Accurate Mass

626.2363

SMILES

CC\C(=C(\CC)/c1ccc(OC(=O)C)cc1)\c2ccc(O[C@@H]3O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)C(=O)OC)cc2

InChI

InChI=1S/C33H38O12/c1-8-26(22-10-14-24(15-11-22)40-18(3)34)27(9-2)23-12-16-25(17-13-23)44-33-31(43-21(6)37)29(42-20(5)36)28(41-19(4)35)30(45-33)32(38)39-7/h10-17,28-31,33H,8-9H2,1-7H3/b27-26+/t28-,29-,30-,31+,33+/m0/s1

IUPAC

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[(E)-4-(4-acetyloxyphenyl)hex-3-en-3-yl]phenoxy]oxane-2-carboxylate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

Purity

>95% (HPLC)