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Product Overview

Product Code

TRC-H294467

Product Format

Neat

Molecular Formula

C49H55D6NO16

Molecular Weight

926.04

Product Categories

TRC, Stable isotopes

Product Type

Stable Isotope Labelled

Documentation

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Product Information

Chemical Data

Analyte Name

Hexanoyl Docetaxel Metabolites M1 and M3-d6(Mixture of Diastereomers)

Molecular Formula

C49H55D6NO16

Molecular Weight

926.04

Accurate Mass

925.44

SMILES

O[C@H](C1=C(C)[C@@H](OC([C@H](OC(CCCCC)=O)[C@H](C2=CC=CC=C2)N3C(O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])OC3=O)=O)CC([C@@H](OC(C4=CC=CC=C4)=O)[C@@]5([H])[C@@]6(C)[C@@H](O)C[C@]7([H])[C@@]5(OC(C)=O)CO7)(O)C1(C)C)C6=O

InChI

InChI=1S/C49H61NO16/c1-9-10-13-22-33(53)63-37(35(28-18-14-11-15-19-28)50-43(58)46(6,7)66-44(50)59)42(57)62-30-24-49(60)40(64-41(56)29-20-16-12-17-21-29)38-47(8,39(55)36(54)34(26(30)2)45(49,4)5)31(52)23-32-48(38,25-61-32)65-27(3)51/h11-12,14-21,30-32,35-38,40,43,52,54,58,60H,9-10,13,22-25H2,1-8H3/t30-,31-,32+,35-,36+,37+,38-,40-,43?,47+,48-,49?/m0/s1/i6D3,7D3

IUPAC

(2aR,4S,4aS,6R,9S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-2-(hexanoyloxy)-3-(4-hydroxy-5,5-bis(methyl-d3)-2-oxooxazolidin-3-yl)-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate

SIL Type

Deuterium

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

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Hexanoyl Docetaxel Metabolites M1 and M3-d6(Mixture of Diastereomers)

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