Metabolite α-hydroxytamoxifen Glucuronide

Name
α-hydroxytamoxifen Glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 563.647
Monoisotopic: 563.251917155
Chemical Formula
C32H37NO8
InChI Key
JVMFLJRMVLADKN-VHCGKQNESA-N
InChI
InChI=1S/C32H37NO8/c1-20(40-32-29(36)27(34)28(35)30(41-32)31(37)38)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)3/h4-17,20,27-30,32,34-36H,18-19H2,1-3H3,(H,37,38)/b26-25-/t20?,27-,28-,29+,30-,32?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{[(3E)-4-{4-[2-(dimethylamino)ethoxy]phenyl}-3,4-diphenylbut-3-en-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)\C1=CC=CC=C1
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0407 mg/mLALOGPS
logP3.7ALOGPS
logP0.86Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.07Chemaxon
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area128.92 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity162.3 m3·mol-1Chemaxon
Polarizability59.98 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon