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Product Overview

Product Code

CDX-00004989

CAS Number

114977-28-5

Product Format

Neat

Molecular Formula

C43 H53 N O14

Molecular Weight

807.88

Product Categories

Phytochemical Reference Materials and Research Tools

Documentation

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Product Information

Analyte Data

Analyte Name

Docetaxel

CAS Number

114977-28-5

Molecular Formula

C43 H53 N O14

Molecular Weight

807.88

Accurate Mass

807.3466

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)OC(C)(C)C)c6ccccc6)C(=C([C@@H](O)C3=O)C5(C)C)C

InChI

InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1

IUPAC

5ß,20-Epoxy-1,7ß,10ß-trihydroxy-9-oxotax-11-ene-2a,4,13a-triyl 4-acetate 2-benzoate 13-[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-3-phenylpropanoate]

Product Data

Storage Temperature

Room Temperature

Shipping Temperature

Room Temperature

Country of Origin

UNITED STATES

Product Format

Neat

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