Analyte Name

Treprostinil Acyl-beta-D-Glucuronide

CAS Number

148916-53-4

Molecular Formula

C29 H42 O11

Molecular Weight

566.637

Accurate Mass

566.273

SMILES

CCCCCC(O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(C[C@H]12)cccc3OCC(=O)O[C@@H]4OC([C@@H](O)C(O)C4O)C(=O)O

InChI

InChI=1S/C29H42O11/c1-2-3-4-7-17(30)9-10-18-19-11-15-6-5-8-22(20(15)12-16(19)13-21(18)31)38-14-23(32)39-29-26(35)24(33)25(34)27(40-29)28(36)37/h5-6,8,16-19,21,24-27,29-31,33-35H,2-4,7,9-14H2,1H3,(H,36,37)/t16-,17?,18+,19-,21+,24?,25-,26?,27?,29+/m0/s1

IUPAC

(3S,6S)-6-[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API

Product Format

Neat