Pregnanediol 3alpha-O-beta-D-Glucuronide-[3,4,5-Trioxybenzyl-(2-benzylcarboxylate)]

Analyte Name

Pregnanediol 3alpha-O-beta-D-Glucuronide-[3,4,5-Trioxybenzyl-(2-benzylcarboxylate)]

Molecular Formula

C57 H70 O9

Molecular Weight

899.16

Accurate Mass

898.502

SMILES

C[C@H](OC(=O)C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](OCc6ccccc6)[C@H](OCc7ccccc7)[C@H]5OCc8ccccc8)C(=O)OCc9ccccc9

InChI

InChI=1S/C57H70O9/c1-38(64-39(2)58)47-27-28-48-46-26-25-44-33-45(29-31-56(44,3)49(46)30-32-57(47,48)4)65-55-53(62-36-42-21-13-7-14-22-42)51(61-35-41-19-11-6-12-20-41)50(60-34-40-17-9-5-10-18-40)52(66-55)54(59)63-37-43-23-15-8-16-24-43/h5-24,38,44-53,55H,25-37H2,1-4H3/t38-,44+,45+,46-,47+,48-,49-,50-,51-,52-,53+,55+,56-,57+/m0/s1

IUPAC

benzyl (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat