Nazwa analitu

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

Wzór cząsteczkowy

C43H45D6NO15

Masa cząsteczkowa

827.9

Dokładna masa

827.36

SMILES

O[C@H](C1=C(C)[C@@H](OC([C@H](O)[C@H](C2=CC=CC=C2)N3C(O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])OC3=O)=O)C[C@]([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/C43H51NO15/c1-21-25(56-36(51)31(48)29(23-14-10-8-11-15-23)44-37(52)40(5,6)59-38(44)53)19-43(54)34(57-35(50)24-16-12-9-13-17-24)32-41(7,33(49)30(47)28(21)39(43,3)4)26(46)18-27-42(32,20-55-27)58-22(2)45/h8-17,25-27,29-32,34,37,46-48,52,54H,18-20H2,1-7H3/t25-,26-,27+,29?,30+,31+,32-,34-,37?,41?,42-,43+/m0/s1/i5D3,6D3

IUPAC

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-4,6,11-trihydroxy-9-(((2R,3S)-2-hydroxy-3-(4-hydroxy-5,5-bis(methyl-d3)-2-oxooxazolidin-3-yl)-3-phenylpropanoyl)oxy)-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

Nieoznakowany numer CAS

157067-33-9; 157183-03-4

Typ SIL

Deuterium

Temperatura przechowywania

-20°C

Temperatura podczas transportu

Room Temperature

Kraj pochodzenia

CANADA

Rodzaj produktu

Stable Isotope Labelled; Metabolite

Postać produktu

Neat

Rodzina API

Docetaxel