Raloxifene-d4 6,4’-Bis-Beta-D-glucuronide

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Analyte Name

Raloxifene-d4 6,4’-Bis-beta-D-glucuronide

Molecular Formula

C40H39D4NO16S

Molecular Weight

829.86

Accurate Mass

829.26

SMILES

O=C(C1=CC=C(OC([2H])([2H])C([2H])([2H])N2CCCCC2)C=C1)C3=C(C4=CC=C(O[C@H]5O[C@@H](C(O)=O)[C@H](O)[C@@H](O)[C@@H]5O)C=C4)SC6=C3C=CC(O[C@@H]7O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]7O)=C6

InChI

InChI=1S/C40H43NO16S/c42-27(19-4-8-21(9-5-19)53-17-16-41-14-2-1-3-15-41)26-24-13-12-23(55-40-33(48)29(44)31(46)35(57-40)38(51)52)18-25(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-/m1/s1/i16D2,17D2

IUPAC

(2R,3R,4R,5S,6R)-6-(4-(6-(((2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)-3-(4-(2-(piperidin-1-yl)ethoxy-1,1,2,2-d4)benzoyl)benzo[b]thiophen-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid

Alternate CAS Number

182507-20-6

Unlabelled CAS Number

182507-20-6

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat