Raloxifene 6,4’-Bis-Beta-D-glucuronide

Analyte Name

Raloxifene 6,4'-Bis-beta-D-glucuronide

CAS Number

182507-20-6

Molecular Formula

C40 H43 N O16 S

Molecular Weight

825.83

Accurate Mass

825.2303

SMILES

O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c3sc4ccc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)cc4c3C(=O)c6ccc(OCCN7CCCCC7)cc6)O[C@@H]([C@H]1O)C(=O)O

InChI

InChI=1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-18-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)12-13-25(24)58-36(26)20-6-10-22(11-7-20)54-39-32(47)28(43)30(45)34(56-39)37(49)50/h4-13,18,28-35,39-40,43-48H,1-3,14-17H2,(H,49,50)(H,51,52)/t28-,29-,30-,31-,32+,33+,34-,35-,39+,40+/m0/s1

IUPAC

(2S,3S,4S,5R,6S)-6-[4-[5-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat