Metabolite 4-hydroxytamoxifen sulfate
- Name
- 4-hydroxytamoxifen sulfate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 467.577
Monoisotopic: 467.176643733 - Chemical Formula
- C26H29NO5S
- InChI Key
- CFSXIBDXCWVFJR-QPLCGJKRSA-N
- InChI
- InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25-
- IUPAC Name
- {4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenyl}oxidanesulfonic acid
- SMILES
- CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OS(O)(=O)=O)C=C1)C1=CC=CC=C1
- Reactions
- 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
- 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
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 233.6874331 predictedDarkChem Lite v0.1.0 [M-H]- 206.20975 predictedDeepCCS 1.0 (2019) [M+H]+ 234.7983331 predictedDarkChem Lite v0.1.0 [M+H]+ 208.56775 predictedDeepCCS 1.0 (2019) [M+Na]+ 234.8072331 predictedDarkChem Lite v0.1.0 [M+Na]+ 215.32918 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061123
- ChemSpider
- 30778630
- ChEBI
- 191734
- ZINC
- ZINC000095618865
- Predicted Properties
Property Value Source Water Solubility 0.000657 mg/mL ALOGPS logP 3.16 ALOGPS logP 4.09 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) 8.76 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 76.07 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 140.4 m3·mol-1 Chemaxon Polarizability 50.99 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