Analyte Name

Pregnanediol 20-O-Acetate 3alpha-O-beta-D-Glucuronide Sodium Salt

Molecular Formula

C29H45NaO9

Molecular Weight

560.65

Accurate Mass

560.3

SMILES

C[C@@]12[C@](CC[C@]2([H])[C@@H](OC(C)=O)C)([H])[C@]3([H])CC[C@]4([H])C[C@H](O[C@@H]5O[C@H](C(O[Na])=O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@]3([H])CC1

InChI

InChI=1S/C29H46O9.Na/c1-14(36-15(2)30)19-7-8-20-18-6-5-16-13-17(9-11-28(16,3)21(18)10-12-29(19,20)4)37-27-24(33)22(31)23(32)25(38-27)26(34)35;/h14,16-25,27,31-33H,5-13H2,1-4H3,(H,34,35);/q;+1/p-1/t14-,16+,17+,18-,19+,20-,21-,22-,23-,24+,25-,27+,28-,29+;/m0./s1

IUPAC

sodium (2S,3S,4S,5R,6R)-6-(((3R,5R,8R,9S,10S,13S,14S,17S)-17-((S)-1-acetoxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat