Metabolite 11-nor-9-carboxy-delta-9-THC-glucuronide

Name
11-nor-9-carboxy-delta-9-THC-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 520.575
Monoisotopic: 520.230847359
Chemical Formula
C27H36O10
InChI Key
UWXZAZRSQQLWKH-NDNDJFMYSA-N
InChI
InChI=1S/C27H36O10/c1-4-5-6-7-13-10-17(28)19-15-12-14(8-9-16(15)27(2,3)37-18(19)11-13)25(34)36-26-22(31)20(29)21(30)23(35-26)24(32)33/h10-12,15-16,20-23,26,28-31H,4-9H2,1-3H3,(H,32,33)/t15?,16?,20-,21-,22+,23-,26?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carbonyloxy}oxane-2-carboxylic acid
SMILES
CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.175 mg/mLALOGPS
logP3.26ALOGPS
logP3.42Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.29Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area162.98 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity130.75 m3·mol-1Chemaxon
Polarizability55.05 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon