Analyte Name

7-Methyl-10-(2-hydroxy-3-N-Boc-3-phenylpropionyl) Docetaxel-D3

Molecular Formula

C58 D3 H69 N2 O18

Molecular Weight

1088.213

Accurate Mass

1087.497

SMILES

[2H]C([2H])([2H])O[C@H]1C[C@H]2OC[C@@]2(OC(=O)C)[C@H]3[C@H](OC(=O)c4ccccc4)C5(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6ccccc6)C(=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=O)[C@]13C)C5(C)C)C

InChI

InChI=1S/C58H72N2O18/c1-31-36(73-49(66)42(62)40(33-22-16-13-17-23-33)59-51(68)77-53(3,4)5)29-58(70)47(75-48(65)35-26-20-15-21-27-35)45-56(11,37(71-12)28-38-57(45,30-72-38)76-32(2)61)46(64)44(39(31)55(58,9)10)74-50(67)43(63)41(34-24-18-14-19-25-34)60-52(69)78-54(6,7)8/h13-27,36-38,40-45,47,62-63,70H,28-30H2,1-12H3,(H,59,68)(H,60,69)/t36-,37-,38+,40-,41-,42+,43+,44+,45-,47-,56+,57-,58?/m0/s1/i12D3

IUPAC

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

Unlabelled CAS Number

1714967-25-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat