ChemSpider 2D Image | docetaxel trihydrate | C43H59NO17

docetaxel trihydrate

  • Molecular FormulaC43H59NO17
  • Average mass861.925 Da
  • Monoisotopic mass861.378296 Da
  • ChemSpider ID130580

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate trih 
ydrate [ACD/IUPAC Name]
(2α,5β,7β,10β,13α)-4-Acetoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl-benzoattrihyd 
rat [German] [ACD/IUPAC Name]
148408-66-6 [RN]
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-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,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-, hydrate (1:3) [ACD/Index Name]
Benzoate de (2α,5β,7β,10β,13α)-4-acétoxy-1,7,10-trihydroxy-13-{[(2R,3S)-2-hydroxy-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-3-phénylpropanoyl]oxy}-9-oxo-5,20-époxytax-11-én-2-yle, 
 trihydrate [French] [ACD/IUPAC Name]
docetaxel trihydrate
148408-66-6 (hydrate)
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)
5?,20-Epoxy-1,7?,10?-trihydroxy-9-oxotax-11-ene-2?,4,13?-triyl 4-acetate 2-benzoate 13-[(2R,3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-3-phenylpropanoate] trihydrate
Benzenepropanoic acid, β-(((1,1-dimethylethoxy)carbonyl)amino)-α-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, (αR,βS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15H5577CQD [DBID]
10054412 [DBID]
D02165 [DBID]
UNII:15H5577CQD [DBID]
UNII-15H5577CQD [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Bcl-2 inhibitor; Microtubule Associated inhibitor TargetMol T0186

    • Chemical Class:

      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 https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59809, CHEBI:59809

    • Bio Activity:

      Apoptosis;Cell Cycle/Checkpoint TargetMol T0186
      Bcl-2;??Tubulin beta-1 chain TargetMol T0186
      Cell Cycle/DNA Damage MedChem Express HY-B0011A
      Cell Cycle/DNA Damage; MedChem Express HY-B0011A
      Docetaxel trihydrate(Taxotere trihydrate), an analog of taxol, is an inhibitor of depolymerisation of microtubules through binding to stabilized microtubules. MedChem Express
      Docetaxel trihydrate(Taxotere trihydrate), an analog of taxol, is an inhibitor of depolymerisation of microtubules through binding to stabilized microtubules.; IC50 Value:; Target: Microtubule/Tubulin; in vitro: IC50 concentrations (reducing survival by 50%) ranged from 0.13-3.3 ng/ml, with three neuroblastoma lines proving most sensitive and three breast and two colon carcinoma lines showing least sensitivity [1]. MedChem Express HY-B0011A
      Docetaxel trihydrate(Taxotere trihydrate), an analog of taxol, is an inhibitor of depolymerisation of microtubules through binding to stabilized microtubules.;IC50 Value:;Target: Microtubule/Tubulin;In vitro: IC50 concentrations (reducing survival by 50%) ranged from 0.13-3.3 ng/ml, with three neuroblastoma lines proving most sensitive and three breast and two colon carcinoma lines showing least sensitivity [1]. Docetaxel was shown to promote the assembly of microtubule protein without GTP in vitro, but no inhibitory effect on DNA, RNA and protein synthesis [2]. Gene expression changes induced by paclitaxel treatment were mainly enriched in actin cytoskeleton (ACTC1, MYL2 and MYH2), tyrosine-protein kinases (ERRB4, KIT and TIE1) and focal adhesion pathway (MYL2, IGF1 and FLT1), while the expression alterations responding to docetaxel were highly co-related to cell surface receptor linked signal transduction (SHH, DRD5 and ADM2), cytokine-cytokine receptor interaction (IL1A and IL6) MedChem Express HY-B0011A
      Microtubule/Tubulin MedChem Express HY-B0011A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Click to predict properties on the Chemicalize site


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