Metabolite 9-O-desmethyl-dihydrotetrabenazine
- Name
- 9-O-desmethyl-dihydrotetrabenazine
- Description
- Not Available
- Structure
Structure for 9-O-desmethyl-dihydrotetrabenazine
- Synonyms
- Not Available
- UNII
- 8M8KZD5UWT
- CAS number
- Not Available
- Weight
- Average: 305.418
Monoisotopic: 305.199093733 - Chemical Formula
- C18H27NO3
- InChI Key
- QPCCFQGYORNUSE-FVQBIDKESA-N
- InChI
- InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-18(22-3)17(21)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/t13-,15-,16-/m1/s1
- IUPAC Name
- (2R,3R,11bR)-9-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinoline-2,10-diol
- SMILES
- [H][C@]12C[C@@H](O)[C@H](CC(C)C)CN1CCC1=CC(OC)=C(O)C=C21
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 107451296
- Predicted Properties
Property Value Source logP 2.53 Chemaxon pKa (Strongest Acidic) 10.22 Chemaxon pKa (Strongest Basic) 7.9 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.93 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 87.92 m3·mol-1 Chemaxon Polarizability 35.52 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon