Metabolite Epigalantamine N-oxide
- Name
- Epigalantamine N-oxide
- Description
- Not Available
- Structure
Structure for Epigalantamine N-oxide
- Synonyms
- Not Available
- UNII
- 5BRJ2JZF7W
- CAS number
- Not Available
- Weight
- Average: 289.331
Monoisotopic: 289.131408096 - Chemical Formula
- C16H19NO4
- InChI Key
- CPVWLWPVDPZEKS-FFSVYQOJSA-N
- InChI
- InChI=1S/C16H19NO4/c1-20-12-3-2-10-9-17(19)7-6-16-5-4-11(18)8-13(16)21-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/t11-,13+,16+/m1/s1
- IUPAC Name
- (1S,12S,14S)-14-hydroxy-9-methoxy-11-oxa-4lambda5-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-4-one
- SMILES
- [H][C@]12C[C@H](O)C=C[C@]11CCN(=O)CC3=C1C(O2)=C(OC)C=C3
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.79594 predictedDeepCCS 1.0 (2019) [M+H]+ 166.15602 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.94931 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.457 mg/mL ALOGPS logP 0.75 ALOGPS logP -3.4 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 14.81 Chemaxon pKa (Strongest Basic) 3.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 79.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 89.07 m3·mol-1 Chemaxon Polarizability 30.31 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 No Chemaxon