Metabolite Alpha-hydroxy-tamoxifen-O-glucuronide

Name
Alpha-hydroxy-tamoxifen-O-glucuronide
HMDB ID
Not Available
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 563.6381
Monoisotopic: 563.251917165
Chemical Formula
C32H37NO8
InChI Key
WEHJOAAYUBXOCR-RDRIRMOBNA-N
InChI
InChI=1/C32H37NO8/c1-3-25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)39-19-18-33(2)20-40-32-29(36)27(34)28(35)30(41-32)31(37)38/h4-17,27-30,32,34-36H,3,18-20H2,1-2H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32+/s2
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)amino]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)CO[[email protected]@H]2O[[email protected]@H]([[email protected]@H](O)[[email protected]](O)[[email protected]]2O)C(O)=O)C=C1)C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.0184 mg/mLALOGPS
logP4.04ALOGPS
logP1.8ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.22ChemAxon
pKa (Strongest Basic)6.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area128.92 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity161.81 m3·mol-1ChemAxon
Polarizability61.17 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon