Metabolite 11-Nor-9-carboxy-THC (THC-COOH)
- Name
- 11-Nor-9-carboxy-THC (THC-COOH)
- Description
- Not Available
- Structure
Structure for 11-Nor-9-carboxy-THC (THC-COOH)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 674.919
Monoisotopic: 674.418254208 - Chemical Formula
- C42H58O7
- InChI Key
- CLTPUHBYBKHTOT-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H28O4.C21H30O3/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;1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24);10-12,16-17,22-23H,4-9,13H2,1-3H3
- IUPAC Name
- 1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid; 9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol
- SMILES
- CCCCCC1=CC(O)=C2C3C=C(CO)CCC3C(C)(C)OC2=C1.CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 258.358 predictedDeepCCS 1.0 (2019) [M+H]+ 260.4802 predictedDeepCCS 1.0 (2019) [M+Na]+ 266.2206 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00839 mg/mL ALOGPS logP 5.24 ALOGPS logP 5.14 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 4.02 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 98.45 m3·mol-1 Chemaxon Polarizability 39.41 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon