Metabolite Docetaxel
- Name
- Docetaxel
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 807.8792
Monoisotopic: 807.346605409 - Chemical Formula
- C43H53NO14
- InChI Key
- ZDZOTLJHXYCWBA-VCVYQWHSSA-N
- InChI
- InChI=1S/C43H53NO14/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)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
- IUPAC Name
- (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate
- SMILES
- [H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1
- Reactions
- Cabazitaxel Docetaxel
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 272.1359646 predictedDarkChem Lite v0.1.0 [M-H]- 284.5782646 predictedDarkChem Lite v0.1.0 [M-H]- 259.6681 predictedDeepCCS 1.0 (2019) [M-H]- 272.1359646 predictedDarkChem Lite v0.1.0 [M-H]- 284.5782646 predictedDarkChem Lite v0.1.0 [M-H]- 259.6681 predictedDeepCCS 1.0 (2019) [M+H]+ 268.2214646 predictedDarkChem Lite v0.1.0 [M+H]+ 284.5180646 predictedDarkChem Lite v0.1.0 [M+H]+ 261.53506 predictedDeepCCS 1.0 (2019) [M+H]+ 268.2214646 predictedDarkChem Lite v0.1.0 [M+H]+ 284.5180646 predictedDarkChem Lite v0.1.0 [M+H]+ 261.53506 predictedDeepCCS 1.0 (2019) [M+Na]+ 268.5515646 predictedDarkChem Lite v0.1.0 [M+Na]+ 282.6669646 predictedDarkChem Lite v0.1.0 [M+Na]+ 267.50125 predictedDeepCCS 1.0 (2019) [M+Na]+ 268.5515646 predictedDarkChem Lite v0.1.0 [M+Na]+ 282.6669646 predictedDarkChem Lite v0.1.0 [M+Na]+ 267.50125 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015378
- KEGG Compound
- C11231
- ChemSpider
- 130581
- BindingDB
- 36351
- ChEBI
- 4672
- ChEMBL
- CHEMBL92
- ZINC
- ZINC000085537053
- PharmGKB
- PA449383
- PDBe Ligand
- TXL
- Wikipedia
- Docetaxel
- Predicted Properties
Property Value Source Water Solubility 0.0127 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.92 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 11.9 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 224.45 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 203.9 m3·mol-1 Chemaxon Polarizability 82.15 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon