Metabolite 8-hydroxyclomipramine glucuronide
- Name
- 8-hydroxyclomipramine glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 522.975
Monoisotopic: 522.176893685 - Chemical Formula
- C25H31ClN2O8
- InChI Key
- UQBOPEJATBRQRS-MDYSUIJBSA-N
- InChI
- InChI=1S/C25H31ClN2O8/c1-27(2)10-3-11-28-16-8-9-18(29)22(15(16)7-5-13-4-6-14(26)12-17(13)28)35-25-21(32)19(30)20(31)23(36-25)24(33)34/h4,6,8-9,12,19-21,23,25,29-32H,3,5,7,10-11H2,1-2H3,(H,33,34)/t19-,20-,21+,23-,25+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-6-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN(C)CCCN1C2=C(CCC3=C1C=CC(O)=C3O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=CC(Cl)=C2
- Reactions
- Clomipramine 8-hydroxyclomipramine
- 8-hydroxyclomipramine 8-hydroxyclomipramine glucuronide
- 8-hydroxyclomipramine 8-hydroxydesmethyl clomipramine
- 8-hydroxydesmethyl clomipramine 8-hyroxydesmethyl clomipramine glucuronide
- Clomipramine 8-hydroxyclomipramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.19023 predictedDeepCCS 1.0 (2019) [M+H]+ 208.01512 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.62094 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.65 mg/mL ALOGPS logP 2.39 ALOGPS logP -0.4 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 2.89 Chemaxon pKa (Strongest Basic) 9.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 143.16 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 131.38 m3·mol-1 Chemaxon Polarizability 52.68 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon