Metabolite O-desmethyl-epigalantamine glucuronide
- Name
- O-desmethyl-epigalantamine glucuronide
- Description
- Not Available
- Structure
Structure for O-desmethyl-epigalantamine glucuronide
- Synonyms
- Not Available
- UNII
- CGC7CQT3LU
- CAS number
- Not Available
- Weight
- Average: 463.483
Monoisotopic: 463.184231518 - Chemical Formula
- C23H29NO9
- InChI Key
- PMKBDAODHBWTNX-IIQPWFCXSA-N
- InChI
- InChI=1S/C23H29NO9/c1-24-7-6-23-5-4-11(25)8-13(23)33-20-12(3-2-10(9-24)15(20)23)32-21-14(22(30)31)16(26)17(27)18(28)19(21)29/h2-5,11,13-14,16-19,21,25-29H,6-9H2,1H3,(H,30,31)/t11-,13+,14-,16-,17+,18-,19?,21?,23+/m1/s1
- IUPAC Name
- (1R,2R,3S,4R)-2,3,4,5-tetrahydroxy-6-{[(1S,12S,14S)-14-hydroxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-9-yl]oxy}cyclohexane-1-carboxylic acid
- SMILES
- [H][C@]12C[C@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC1C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O)C=C3
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.88335 predictedDeepCCS 1.0 (2019) [M+H]+ 204.25356 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.30205 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 11.2 mg/mL ALOGPS logP -0.87 ALOGPS logP -4.5 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 3.35 Chemaxon pKa (Strongest Basic) 8.57 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 160.15 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 114.7 m3·mol-1 Chemaxon Polarizability 46.31 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon