Docetaxel Trihydrate

Basic Information

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CAS Number

148408-66-6

Molecular Formula

C43H59NO17

Molecular Weight

861.9 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

186-192 ºC

Boiling Point

1016.9°C at 760 mmHg

Density

1.37

Flash Point

568.8 °C

SMILES

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CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O.O.O.O

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

LogP

0.7855000000000012

Topological Polar Surface Area

318.94999999999993 Å²

Hydrogen Bond Donor/Acceptor

11 / 18

Complexity

1660

Safety Information

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GHS Hazard Pictograms

H319

Hazard Statement

H319 Causes serious eye irritation
Serious eye damage/eye irritation

Synonyms & References

English

4-(acetyloxy)-13alpha-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7beta,10beta-trihydroxy-9-oxo-5beta,20-epoxytax-11-en-2alpha-yl benzoate--water (1/3)
148408-66-6 (hydrate)
BD164375
DOCETAXEL TRIHYDRATE [MI]
N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel trihydrate
Docetaxel (Trihydrate)
CHEBI:59809
DOCETAXEL [USAN]
Benzenepropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,1313-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, trihydrate, (alphaR,betaS)-
NSC 759850
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-Acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
15H5577CQD
DOCETAXEL [EMA EPAR]
Docetaxel (USP)
DOCETAXEL [USP MONOGRAPH]
DTXSID80872444
AKOS026749818
Docetaxel hydrate (JP17)
DOCETAXEL [USP IMPURITY]
(2R,3S)-N-Carboxy-3-phenylisoserine, N-tert-butyl ester, 13-ester with 5beta,20-epoxy-1,2alpha,4,7beta,10beta,13alpha-hexahydroxytax-11-en-9-one 4-acetate 2-benzoate, trihydrate
Q27126905
(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate trihydrate
RP 56976
RP-56976 (Trihydrate)
XRP6976
DOCETAXELTRIHYDRATE
DOCETAXEL [WHO-DD]
DOCETAXEL HYDRATE [JAN]
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;trihydrate
Taxotere (TN)
Docetaxel [USAN:USP:INN:BAN]

MDL Number

MFCD00871399

FAQ

What is Docetaxel Trihydrate (CAS: 148408-66-6)?

Docetaxel Trihydrate is a hydrate form of docetaxel, a semisynthetic taxane antimitotic agent used in cancer chemotherapy. Its chemical formula is C47H51NO14·3H2O. It is characterized by its antiproliferative properties and is primarily used in the treatment of various cancers including breast, non-small cell lung, and gastric cancers.

What are the main uses of Docetaxel Trihydrate (CAS: 148408-66-6)?

Docetaxel Trihydrate is primarily used in the treatment of cancers such as breast, non-small cell lung, and gastric cancers. It is administered intravenously and is often used in combination with other chemotherapy drugs to enhance its efficacy in treating these malignancies.

Is Docetaxel Trihydrate (CAS: 148408-66-6) safe?

Docetaxel Trihydrate is generally considered safe when used under medical supervision. However, it can cause side effects such as myelosuppression, peripheral neuropathy, and allergic reactions. Proper handling, storage, and dosing are essential to minimize risks. Patients should be monitored closely during and after treatment.

How should Docetaxel Trihydrate (CAS: 148408-66-6) be stored?

Docetaxel Trihydrate should be stored in a tightly closed container at 20-25°C (68-77°F). It should be protected from light and kept away from heat and sources of ignition. The product should be protected from moisture and should not be used if the packaging is damaged or if the solution appears discolored or shows signs of particulate matter. It should not be used beyond the expiration date clearly marked on the packaging.