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CHEBI:59809 - docetaxel trihydrate

ChEBI IDCHEBI:59809
ChEBI Namedocetaxel trihydrate
Stars
DefinitionThe trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer.
Last Modified6 February 2018
SubmitterGareth Owen
DownloadsMolfile
FormulaC43H53NO14.3H2O
Net Charge0
Average Mass861.935
Monoisotopic Mass861.37830
SMILESO.O.O.[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@]([H])(OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](O)C(=O)[C@]1(C)[C@@H](O)C[C@H]1OC[C@]12OC(C)=O)C3(C)C
InChIInChI=1S/C43H53NO14.3H2O/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);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1
InChIKeyXCDIRYDKECHIPE-QHEQPUDQSA-N
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
docetaxel trihydrate (CHEBI:59809) has part docetaxel anhydrous (CHEBI:4672)
docetaxel trihydrate (CHEBI:59809) has role antineoplastic agent (CHEBI:35610)
docetaxel trihydrate (CHEBI:59809) is a hydrate (CHEBI:35505)
docetaxel trihydrate (CHEBI:59809) is a secondary α-hydroxy ketone (CHEBI:2468)
IUPAC Name 
4-(acetyloxy)-13α-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7β,10β-trihydroxy-9-oxo-5β,20-epoxytax-11-en-2α-yl benzoate—water (1/3)
INN  Source
docetaxelChemIDplus
Synonyms  Source
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrateChEBI
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrateChEBI
Manual XrefsDatabases
D02165KEGG DRUG
DB01248DrugBank
EP253738Patent
US4814470Patent
Registry NumbersSources
Beilstein:10054412Beilstein
CAS:148408-66-6KEGG DRUG
CAS:148408-66-6ChemIDplus