N-Debenzoylpaclitaxel 1-Oxopentyl Amino Ester-d9

Analyte Name

N-Debenzoylpaclitaxel 1-Oxopentyl Amino Ester-d9

Molecular Formula

C45 D9 H46 N O14

Molecular Weight

842.972

Accurate Mass

842.419

SMILES

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

InChI

InChI=1S/C45H55NO14/c1-8-9-20-32(50)46-34(27-16-12-10-13-17-27)35(51)41(54)58-29-22-45(55)39(59-40(53)28-18-14-11-15-19-28)37-43(7,30(49)21-31-44(37,23-56-31)60-26(4)48)38(52)36(57-25(3)47)33(24(29)2)42(45,5)6/h10-19,29-31,34-37,39,49,51,55H,8-9,20-23H2,1-7H3,(H,46,50)/t29-,30-,31+,34-,35+,36+,37-,39-,43+,44-,45+/m0/s1/i1D3,8D2,9D2,20D2

IUPAC

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-(2,2,3,3,4,4,5,5,5-nonadeuteriopentanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat