Metabolite 11-Hydroxy-delta-9-THC-glucuronide

Name
11-Hydroxy-delta-9-THC-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 506.592
Monoisotopic: 506.251582804
Chemical Formula
C27H38O9
InChI Key
SGVURKFCBJTTOF-UHFFFAOYSA-N
InChI
InChI=1S/C27H38O9/c1-4-5-6-7-14-11-18(28)20-16-10-15(8-9-17(16)27(2,3)36-19(20)12-14)13-34-26-23(31)21(29)22(30)24(35-26)25(32)33/h10-12,16-17,21-24,26,28-31H,4-9,13H2,1-3H3,(H,32,33)
IUPAC Name
3,4,5-trihydroxy-6-({1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-9-yl}methoxy)oxane-2-carboxylic acid
SMILES
CCCCCC1=CC(O)=C2C3C=C(COC4OC(C(O)C(O)C4O)C(O)=O)CCC3C(C)(C)OC2=C1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.132 mg/mLALOGPS
logP3.02ALOGPS
logP3.21Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.46Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area145.91 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity130.79 m3·mol-1Chemaxon
Polarizability55.3 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon