Metabolite N-desmethyltamoxifen Sulfate

Name
N-desmethyltamoxifen Sulfate
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 436.55
Monoisotopic: 436.158803075
Chemical Formula
C25H26NO4S
InChI Key
LGQALZTVRUVNCB-IZHYLOQSSA-M
InChI
InChI=1S/C25H27NO4S/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)30-19-18-26(2)31(27,28)29/h4-17H,3,18-19H2,1-2H3,(H,27,28,29)/p-1/b25-24-
IUPAC Name
N-(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)-N-methylsulfamate
SMILES
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)S([O-])(=O)=O)C=C1)C1=CC=CC=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.54878
predicted
DeepCCS 1.0 (2019)
[M+H]+199.94434
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.2123
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000108 mg/mLALOGPS
logP5.36ALOGPS
logP5.19Chemaxon
logS-6.6ALOGPS
pKa (Strongest Acidic)-1.2Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area69.67 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity132.42 m3·mol-1Chemaxon
Polarizability47.33 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon