Metabolite 2-hydroxydesmethyl clomipramine glucuronide

Name
2-hydroxydesmethyl 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
FFAZHDSFJXPRMI-QMDPOKHVSA-N
InChI
InChI=1S/C24H29ClN2O8/c1-26-8-3-9-27-15-4-2-5-18(13(15)7-6-12-10-17(28)14(25)11-16(12)27)34-24-21(31)19(29)20(30)22(35-24)23(32)33/h2,4-5,10-11,19-22,24,26,28-31H,3,6-9H2,1H3,(H,32,33)/t19-,20-,21+,22-,24+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-({14-chloro-13-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(O)=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC=C2
Reactions
External Links
ChemSpider
59695377
Predicted Properties
PropertyValueSource
Water Solubility1.34 mg/mLALOGPS
logP1.24ALOGPS
logP-0.53ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area151.95 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity126.09 m3·mol-1ChemAxon
Polarizability50.84 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon