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Product Overview

Product Code

TRC-P705142

Product Format

Neat

Molecular Formula

C27 D5 H39 O8

Molecular Weight

501.664

Product Categories

TRC, Stable isotopes

Product Type

Stable Isotope Labelled

Unlabelled CAS Number

1852-49-9

Documentation

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Product Information

Chemical Data

Analyte Name

Pregnanediol-d5 3alpha-O-beta-D-Glucuronide

Molecular Formula

C27 D5 H39 O8

Molecular Weight

501.664

Accurate Mass

501.335

SMILES

[2H]C([2H])([2H])C([2H])(O)[C@@]1([2H])CC[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](O)[C@H](O)[C@H]5O)C(=O)O

InChI

InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13?,14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1/i1D3,13D,17D

IUPAC

(2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-deuterio-10,13-dimethyl-17-(1,2,2,2-tetradeuterio-1-hydroxyethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Unlabelled CAS Number

1852-49-9

SIL Type

Deuterium

Product Data

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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