Metabolite 4-endoxifen Sulfate
- Name
- 4-endoxifen Sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 452.55
Monoisotopic: 452.153717695 - Chemical Formula
- C25H26NO5S
- InChI Key
- DHSITAIKYQFMGG-OCOZRVBESA-M
- InChI
- InChI=1S/C25H27NO5S/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(14-10-20)30-18-17-26-2)21-11-15-23(16-12-21)31-32(27,28)29/h4-16,26H,3,17-18H2,1-2H3,(H,27,28,29)/p-1/b25-24+
- IUPAC Name
- 4-[(1E)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl sulfate
- SMILES
- CC\C(=C(\C1=CC=C(OCCNC)C=C1)C1=CC=C(OS([O-])(=O)=O)C=C1)C1=CC=CC=C1
- Reactions
- Tamoxifen N-Desmethyltamoxifen
- N-Desmethyltamoxifen N-desmethyltamoxifen Sulfate
- N-Desmethyltamoxifen Endoxifen (4-hydroxy-N-desmethyltamoxifen)
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) Tamoxifen Glucuronides
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) 4-endoxifen Sulfate
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) 4-hydroxytamoxifen sulfate
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) Norendoxifen (4-hydroxy-N,N-didesmethyltamoxifen)
- N-Desmethyltamoxifen N,N-didesmethyltamoxifen
- N,N-didesmethyltamoxifen Tamoxifen Metabolite Y
- Tamoxifen Metabolite Y Tamoxifen Metabolite E
- Tamoxifen Metabolite E Tamoxifen Metabolite E Glucuronide
- Tamoxifen Metabolite E Tamoxifen Metabolite E Sulfate Conjugate
- Tamoxifen Metabolite Y Tamoxifen Metabolite E
- N,N-didesmethyltamoxifen Tamoxifen Metabolite Y
- Tamoxifen 4-Hydroxytamoxifen
- 4-Hydroxytamoxifen Endoxifen (4-hydroxy-N-desmethyltamoxifen)
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) Tamoxifen Glucuronides
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) 4-endoxifen Sulfate
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) 4-hydroxytamoxifen sulfate
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) Norendoxifen (4-hydroxy-N,N-didesmethyltamoxifen)
- 4-Hydroxytamoxifen 4-hydroxytamoxifen sulfate
- 4-hydroxytamoxifen sulfate Endoxifen (4-hydroxy-N-desmethyltamoxifen)
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) Tamoxifen Glucuronides
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) 4-endoxifen Sulfate
- Endoxifen (4-hydroxy-N-desmethyltamoxifen) Norendoxifen (4-hydroxy-N,N-didesmethyltamoxifen)
- 4-hydroxytamoxifen sulfate Endoxifen (4-hydroxy-N-desmethyltamoxifen)
- 4-Hydroxytamoxifen Tamoxifen Glucuronides
- 4-Hydroxytamoxifen Endoxifen (4-hydroxy-N-desmethyltamoxifen)
- Tamoxifen N-Desmethyltamoxifen
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.43474 predictedDeepCCS 1.0 (2019) [M+H]+ 206.69481 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.19206 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000296 mg/mL ALOGPS logP 3.99 ALOGPS logP 3.97 Chemaxon logS -6.2 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) 9.51 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 87.69 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 133.99 m3·mol-1 Chemaxon Polarizability 48.8 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon