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docetaxel trihydrate
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.

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05. Industrial Uses

			pharmaceutical [CHEBI:52217] (1978)

				drug [CHEBI:23888] (1930)

					antineoplastic agent [CHEBI:35610] (760)

docetaxel trihydrate [CHEBI:59809] (1)

08. Chemical Category

			polyatomic entity [CHEBI:36357] (18777)

				heteroatomic molecular entity [CHEBI:37577] (13672)

					addition compound [CHEBI:35504] (113)

						hydrate [CHEBI:35505] (111)

docetaxel trihydrate [CHEBI:59809] (1)

ChEBI Compound Accession Identifier:

[CHEBI:59809]

ChEBI Compound Description:

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.

ChEBI Compound Identification Number:

59809

ChEBI InChI Value:

"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"

ChEBI InChIKey Value:

XCDIRYDKECHIPE-QHEQPUDQSA-N

ChEBI Compound Name:

docetaxel trihydrate

ChEBI SMILES Value:

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

ChEBI Substance ID:

99319597

ChEBI URL:

ChEBI:59809

ChemSpider ID:

130580

Ontomatica Chemical Accession Key (OnChAKey):

XCDIRYDKECHIPE_QHEQPUDQSA_N_000_000000

PubChem Compound ID:

148123