Metabolite morphine-3-glucuronide

Name
morphine-3-glucuronide
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
O27Z9CH39A
CAS number
Not Available
Weight
Average: 509.5892
Monoisotopic: 509.262481851
Chemical Formula
C26H39NO9
InChI Key
VTXHJADFMAGEOX-MHOAFJCYSA-N
InChI
InChI=1S/C25H37NO7.CH2O2/c1-5-12-26(4)16(6-2)14-10-11-17(27)24-19(14)15-8-7-9-18(23(15)33-24)32-25-22(30)21(29)20(28)13(3)31-25;2-1-3/h7-11,13-14,16-17,19-22,24-25,27-30H,5-6,12H2,1-4H3;1H,(H,2,3)/t13-,14+,16?,17+,19-,20-,21+,22-,24+,25+;/m1./s1
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(1R,9R,10S,13R)-10-hydroxy-13-{1-[methyl(propyl)amino]propyl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-2,4,6,11-tetraen-6-yl]oxy}-6-methyloxane-3,4,5-triol; formic acid
SMILES
OC=O.CCCN(C)C(CC)[C@@H]1C=C[C@H](O)[C@@H]2OC3=C(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=CC=C3[C@@H]12
Reactions
Wikipedia
Morphine-3-glucuronide
Predicted Properties
PropertyValueSource
Water Solubility1.16 mg/mLALOGPS
logP2.17ALOGPS
logP1.55ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)10.78ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area111.85 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity123.29 m3·mol-1ChemAxon
Polarizability50.69 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon