Metabolite 11-Nor-9-carboxy-delta-9-THC

Name
11-Nor-9-carboxy-delta-9-THC
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 344.4446
Monoisotopic: 344.198759384
Chemical Formula
C21H28O4
InChI Key
YOVRGSHRZRJTLZ-UHFFFAOYSA-N
InChI
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)
IUPAC Name
1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid
SMILES
CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O
Reactions
External Links
Human Metabolome Database
HMDB0062770
ChemSpider
97019
Predicted Properties
PropertyValueSource
Water Solubility0.00839 mg/mLALOGPS
logP5.24ALOGPS
logP5.14ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)4.21ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.45 m3·mol-1ChemAxon
Polarizability39.41 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon