Analyte Name

Alphadolone 21-beta-D-Glucuronide

CAS Number

36707-55-8

Molecular Formula

C27 H40 O10

Molecular Weight

524.601

Accurate Mass

524.262

SMILES

C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O)[C@@]4(C)CC(=O)[C@H]23

InChI

InChI=1S/C27H40O10/c1-26-8-7-13(28)9-12(26)3-4-14-15-5-6-16(27(15,2)10-17(29)19(14)26)18(30)11-36-25-22(33)20(31)21(32)23(37-25)24(34)35/h12-16,19-23,25,28,31-33H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15-,16+,19+,20-,21-,22+,23-,25+,26-,27-/m0/s1

IUPAC

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat