Metabolite 8-hyroxydesmethyl clomipramine glucuronide

Name
8-hyroxydesmethyl clomipramine glucuronide
Description
Not Available
Structure
Thumb
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[9.4.0.0³,⁸]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
External Links
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.48 mg/mLALOGPS
logP1.45ALOGPS
logP-0.53ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)9.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area151.95 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity126.09 m3·mol-1ChemAxon
Polarizability50.94 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon