Docetaxel

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Systematic / IUPAC Name: 4-Acetoxy-1,7,10-trihydroxy-13-{[2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

ID: Reference705

Other Names: N-Debenzoyl-N-boc-10-deacetyl taxol;
N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol;
N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel;
Taxotere

Formula: C43H53NO14

Class: Therapeutics/Prescription Drugs

Spectral Data

Docetaxel mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 71
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/25/2015 9:57:05 AM
View Mass Spec Data > >

Identificators

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
InChI Key ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Canonical SMILES
CAS 114977285
Splash
Other Names N-Debenzoyl-N-boc-10-deacetyl taxol;
N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol;
N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel;
Taxotere

In Other Databases

HMDb HMDB15378
ChEMBL CHEMBL92
Wikipedia Docetaxel
PubChem 148124
ChemSpider 3031; 21234450; 21240123
KEGG C11231; D07866
ChEBI CHEBI:4672
DrugBank APRD00932