Metabolite alpha-oxycodol

Name
alpha-oxycodol
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 317.3795
Monoisotopic: 317.162708229
Chemical Formula
C18H23NO4
InChI Key
LHTAJTFGGUDLRH-FHHXKLHRSA-N
InChI
InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13?,16-,17-,18+/m0/s1
IUPAC Name
(1S,13R,14S,17S)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-triene-14,17-diol
SMILES
[H]C12CC3=C4C(O[[email protected]]5[[email protected]@H](O)CC[[email protected]]1(O)[[email protected]@]45CCN2C)=C(OC)C=C3
Reactions
Human Metabolome Database
HMDB0061077
ChemSpider
35031841
Predicted Properties
PropertyValueSource
Water Solubility3.73 mg/mLALOGPS
logP1.15ALOGPS
logP0.62ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)13.48ChemAxon
pKa (Strongest Basic)8.92ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.16 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity84.94 m3·mol-1ChemAxon
Polarizability33.58 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon