Analyte Name

7,10-O-Bis([(2,2,2,-trichloroethyl)oxy]carbonyl) Docetaxel-d9

Molecular Formula

C49 D9 H46 Cl6 N O18

Molecular Weight

1167.73

Accurate Mass

1164.212

SMILES

[2H]C([2H])([2H])C(OC(=O)N[C@H]([C@@H](O)C(=O)O[C@H]1CC2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]4[C@@]5(CO[C@@H]5C[C@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@]4(C)C(=O)[C@H](OC(=O)OCC(Cl)(Cl)Cl)C(=C1C)C2(C)C)OC(=O)C)c6ccccc6)(C([2H])([2H])[2H])C([2H])([2H])[2H]

InChI

InChI=1S/C49H55Cl6NO18/c1-24-28(69-39(61)33(58)32(26-15-11-9-12-16-26)56-40(62)74-43(3,4)5)20-47(65)37(72-38(60)27-17-13-10-14-18-27)35-45(8,36(59)34(31(24)44(47,6)7)71-42(64)68-23-49(53,54)55)29(70-41(63)67-22-48(50,51)52)19-30-46(35,21-66-30)73-25(2)57/h9-18,28-30,32-35,37,58,65H,19-23H2,1-8H3,(H,56,62)/t28-,29-,30+,32-,33+,34+,35-,37-,45+,46-,47?/m0/s1/i3D3,4D3,5D3

IUPAC

[(2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]oxycarbonylamino]-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Alternate CAS Number

114915-14-9

Unlabelled CAS Number

114915-14-9

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat