Analyte Name

(4RS)-Docetaxel M1 and M3 (mixture of diastereomers)

Molecular Formula

C43 H51 N O15

Molecular Weight

821.86

Accurate Mass

821.3259

SMILES

CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]3(C)[C@@H]2[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@H](OC(=O)[C@H](O)[C@@H](N6C(O)C(C)(C)OC6=O)c7ccccc7)C(=C([C@@H](O)C3=O)C5(C)C)C

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

Alternate CAS Number

Mixture: 157067-33-9 + 157183-03-4

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family