Metabolite α-tamoxifen Sulfate

Name
α-tamoxifen Sulfate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 466.57
Monoisotopic: 466.16936776
Chemical Formula
C26H28NO5S
InChI Key
NWVGTZHWWLZQST-QPLCGJKRSA-M
InChI
InChI=1S/C26H29NO5S/c1-20(32-33(28,29)30)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)31-19-18-27(2)3/h4-17,20H,18-19H2,1-3H3,(H,28,29,30)/p-1/b26-25-
IUPAC Name
(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-yl sulfate
SMILES
CC(OS([O-])(=O)=O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-196.35641
predicted
DeepCCS 1.0 (2019)
[M+H]+198.752
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.6645
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000339 mg/mLALOGPS
logP4.55ALOGPS
logP3.62Chemaxon
logS-6.2ALOGPS
pKa (Strongest Acidic)-1.5Chemaxon
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area78.9 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity138.89 m3·mol-1Chemaxon
Polarizability49.88 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon