Analyte Name

10-O-[(2R,3S)-3-(Benzoylamino)-2-hydroxy-3-phenylpropanoyl]-10-O-deacetylpaclitaxel

CAS Number

2157462-42-3

Molecular Formula

C61 H62 N2 O16

Molecular Weight

1079.15

Accurate Mass

1078.4099

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](NC(=O)c6ccccc6)c7ccccc7)C(=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c8ccccc8)c9ccccc9)C3=O)C5(C)C)C

InChI

InChI=1S/C61H62N2O16/c1-34-41(76-56(72)47(66)45(36-21-11-6-12-22-36)62-53(69)38-25-15-8-16-26-38)32-61(74)52(78-55(71)40-29-19-10-20-30-40)50-59(5,42(65)31-43-60(50,33-75-43)79-35(2)64)51(68)49(44(34)58(61,3)4)77-57(73)48(67)46(37-23-13-7-14-24-37)63-54(70)39-27-17-9-18-28-39/h6-30,41-43,45-50,52,65-67,74H,31-33H2,1-5H3,(H,62,69)(H,63,70)/t41-,42-,43+,45-,46-,47+,48+,49+,50-,52-,59+,60-,61+/m0/s1

IUPAC

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

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Paclitaxel