Metabolite 8-hyroxydesmethyl clomipramine glucuronide
- Name
- 8-hyroxydesmethyl clomipramine glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 508.949
Monoisotopic: 508.161243621 - Chemical Formula
- C24H29ClN2O8
- InChI Key
- RWAXEUMRTYEJDL-MJRVOHGCSA-N
- InChI
- InChI=1S/C24H29ClN2O8/c1-26-9-2-10-27-15-7-8-17(28)21(14(15)6-4-12-3-5-13(25)11-16(12)27)34-24-20(31)18(29)19(30)22(35-24)23(32)33/h3,5,7-8,11,18-20,22,24,26,28-31H,2,4,6,9-10H2,1H3,(H,32,33)/t18-,19-,20+,22-,24+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-({14-chloro-6-hydroxy-2-[3-(methylamino)propyl]-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
- CNCCCN1C2=C(CCC3=C1C=C(Cl)C=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C(O)C=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]- 203.82776 predictedDeepCCS 1.0 (2019) [M+H]+ 205.65265 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.25847 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.48 mg/mL ALOGPS logP 1.45 ALOGPS logP -0.53 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 2.89 Chemaxon pKa (Strongest Basic) 9.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 151.95 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 126.09 m3·mol-1 Chemaxon Polarizability 50.91 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon