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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0340122910-e12b738cbd3456297ad3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-6920236210-707f46ab19523c2b7ea0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0563-1340316920-7f0a86f0db21c350ff90
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-5970012010-344a4d6d57edff815836
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900001010-965aeebb2bce771bba25
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00c0-9810002020-267edc7870efe84d94c4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ru-0190242610-65adb22f0ea48e428655
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-5690415110-7ea9ce4759ec219730ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-057l-1580214930-333636db3b7509eb703b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aec-6960305010-ff09ac97cf9adb703af0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-3910006120-d59b1343df2d017c76db
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-9700002120-add8df16e3c052efc6aa
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-272.1359646
predicted
DarkChem Lite v0.1.0
[M-H]-284.5782646
predicted
DarkChem Lite v0.1.0
[M-H]-259.6681
predicted
DeepCCS 1.0 (2019)
[M-H]-272.1359646
predicted
DarkChem Lite v0.1.0
[M-H]-284.5782646
predicted
DarkChem Lite v0.1.0
[M-H]-259.6681
predicted
DeepCCS 1.0 (2019)
[M+H]+268.2214646
predicted
DarkChem Lite v0.1.0
[M+H]+284.5180646
predicted
DarkChem Lite v0.1.0
[M+H]+261.53506
predicted
DeepCCS 1.0 (2019)
[M+H]+268.2214646
predicted
DarkChem Lite v0.1.0
[M+H]+284.5180646
predicted
DarkChem Lite v0.1.0
[M+H]+261.53506
predicted
DeepCCS 1.0 (2019)
[M+Na]+268.5515646
predicted
DarkChem Lite v0.1.0
[M+Na]+282.6669646
predicted
DarkChem Lite v0.1.0
[M+Na]+267.50125
predicted
DeepCCS 1.0 (2019)
[M+Na]+268.5515646
predicted
DarkChem Lite v0.1.0
[M+Na]+282.6669646
predicted
DarkChem Lite v0.1.0
[M+Na]+267.50125
predicted
DeepCCS 1.0 (2019)
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
PropertyValueSource
Water Solubility0.0127 mg/mLALOGPS
logP2.59ALOGPS
logP2.92Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.9Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area224.45 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity203.9 m3·mol-1Chemaxon
Polarizability82.15 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon