Metabolite Hydroxy-Docetaxel
- Name
- Hydroxy-Docetaxel
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- RPR-104952
- UNII
- I56A6D7JJV
- CAS number
- 154044-57-2
- Weight
- Average: 823.889
Monoisotopic: 823.341520011 - Chemical Formula
- C43H53NO15
- InChI Key
- HABZZLXXUPZIJD-VCVYQWHSSA-N
- InChI
- InChI=1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)/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)-1,9,12-trihydroxy-15-{[(2R,3S)-2-hydroxy-3-({[(1-hydroxy-2-methylpropan-2-yl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-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
- CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)CO)C3=CC=CC=C3)C(C)=C([C@@H](O)C1=O)C2(C)C
- Reactions
- Docetaxel Hydroxy-Docetaxel
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 262.14197 predictedDeepCCS 1.0 (2019) [M+H]+ 263.8657 predictedDeepCCS 1.0 (2019) [M+Na]+ 270.194 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 23936017
- ChEBI
- 143483
- ChEMBL
- CHEMBL3706530
- Predicted Properties
Property Value Source Water Solubility 0.0273 mg/mL ALOGPS logP 1.87 ALOGPS logP 1.87 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 11.9 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 244.68 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 205.45 m3·mol-1 Chemaxon Polarizability 83.07 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