Metabolite Hydroxydoxepin glucuronide
- Name
- Hydroxydoxepin glucuronide
- Description
- Not Available
- Structure
Structure for Hydroxydoxepin glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 471.506
Monoisotopic: 471.189316898 - Chemical Formula
- C25H29NO8
- InChI Key
- RECOUBTVNVWWDB-IUXPMGMMSA-N
- InChI
- InChI=1S/C25H29NO8/c1-26(2)11-5-8-17-16-7-4-3-6-14(16)13-32-19-10-9-15(12-18(17)19)33-25-22(29)20(27)21(28)23(34-25)24(30)31/h3-4,6-10,12,20-23,25,27-29H,5,11,13H2,1-2H3,(H,30,31)/b17-8-
- IUPAC Name
- 6-{[(2Z)-2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CN(C)CC\C=C1/C2=CC(OC3OC(C(O)C(O)C3O)C(O)=O)=CC=C2OCC2=C1C=CC=C2
- Reactions
- External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.453 mg/mL ALOGPS logP 1.84 ALOGPS logP -1.1 ChemAxon logS -3 ALOGPS pKa (Strongest Acidic) 2.7 ChemAxon pKa (Strongest Basic) 9.76 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 9 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 128.92 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 132.24 m3·mol-1 ChemAxon Polarizability 49.46 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon