Metabolite 4-hydroxytamoxifen-N-glucuronide

Name
4-hydroxytamoxifen-N-glucuronide
HMDB ID
HMDB61124
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 551.5843
Monoisotopic: 551.215531659
Chemical Formula
C30H33NO9
InChI Key
ZGQCEPMGLPXICX-JMQJMEEHSA-N
InChI
InChI=1S/C30H33NO9/c1-2-23(18-6-4-3-5-7-18)24(19-8-12-21(32)13-9-19)20-10-14-22(15-11-20)38-17-16-31-40-30-27(35)25(33)26(34)28(39-30)29(36)37/h3-15,25-28,30-35H,2,16-17H2,1H3,(H,36,37)/b24-23+/t25-,26-,27+,28-,30?/m1/s1
IUPAC Name
(2R,3R,4R,5S)-3,4,5-trihydroxy-6-{[(2-{4-[(1E)-1-(4-hydroxyphenyl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]oxy}oxane-2-carboxylic acid
SMILES
CC\C(=C(\C1=CC=C(O)C=C1)C1=CC=C(OCCNOC2O[[email protected]]([[email protected]](O)[[email protected]@H](O)[[email protected]@H]2O)C(O)=O)C=C1)C1=CC=CC=C1
Reactions
Predicted Properties
PropertyValueSource
Water Solubility0.033 mg/mLALOGPS
logP3.42ALOGPS
logP2.07ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)2.93ChemAxon
pKa (Strongest Basic)4.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area157.94 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity164.61 m3·mol-1ChemAxon
Polarizability58.53 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon