Metabolite Sulfate conjugate of epigalantamine
- Name
- Sulfate conjugate of epigalantamine
- Description
- Not Available
- Structure
Structure for Sulfate conjugate of epigalantamine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 367.42
Monoisotopic: 367.108958574 - Chemical Formula
- C17H21NO6S
- InChI Key
- AKTHHUZCVUASCM-IFIJOSMWSA-N
- InChI
- InChI=1S/C17H21NO6S/c1-18-8-7-17-6-5-12(24-25(19,20)21)9-14(17)23-16-13(22-2)4-3-11(10-18)15(16)17/h3-6,12,14H,7-10H2,1-2H3,(H,19,20,21)/t12-,14+,17+/m1/s1
- IUPAC Name
- [(1S,12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-yl]oxidanesulfonic acid
- SMILES
- [H][C@]12C[C@H](OS(O)(=O)=O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.98534 predictedDeepCCS 1.0 (2019) [M+H]+ 182.38089 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.29344 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.235 mg/mL ALOGPS logP -0.13 ALOGPS logP -0.26 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) 8.58 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.3 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 92.3 m3·mol-1 Chemaxon Polarizability 37.45 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon