CHEBI:59809 - docetaxel trihydrate

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

ChEBI Name docetaxel trihydrate ChEBI ID CHEBI:59809 Definition The 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. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C43H59NO17 Net Charge 0 Average Mass 861.92510 Monoisotopic Mass 861.37830 InChI InChI=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 InChIKey XCDIRYDKECHIPE-QHEQPUDQSA-N SMILES O.O.O.[H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 Roles Classification Application(s): antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. View more via ChEBI Ontology ChEBI Ontology Outgoing 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 docetaxel ChemIDplus Synonyms Sources N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate ChEBI N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol trihydrate ChEBI Manual Xrefs Databases D02165 KEGG DRUG DB01248 DrugBank EP253738 Patent US4814470 Patent View more database links Registry Numbers Types Sources 10054412 Beilstein Registry Number Beilstein 148408-66-6 CAS Registry Number ChemIDplus 148408-66-6 CAS Registry Number KEGG DRUG Last Modified 06 February 2018