Metabolite Furano Acetate of Dihydroartemisinin Glucuronide
- Name
- Furano Acetate of Dihydroartemisinin Glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 460.476
Monoisotopic: 460.19446185 - Chemical Formula
- C21H32O11
- InChI Key
- LTDIAIKZPVCAMR-PDZMIVMESA-N
- InChI
- InChI=1S/C21H32O11/c1-8-4-5-12-9(2)18(31-19-15(25)13(23)14(24)16(30-19)17(26)27)32-20(29-10(3)22)21(12)11(8)6-7-28-21/h8-9,11-16,18-20,23-25H,4-7H2,1-3H3,(H,26,27)/t8-,9-,11?,12?,13-,14-,15+,16-,18?,19?,20?,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(6S,10S)-13-(acetyloxy)-6,10-dimethyl-2,12-dioxatricyclo[7.4.0.0^{1,5}]tridecan-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- C[C@H]1CCC2[C@H](C)C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)OC(OC(C)=O)C22OCCC12
- Reactions
- Artesunate Dihydroartemisinin (DHA)
- Dihydroartemisinin (DHA) Dihydroartemisinin Glucuronide
- Dihydroartemisinin Glucuronide Furano Acetate of Dihydroartemisinin Glucuronide
- Dihydroartemisinin (DHA) Dihydroartemisinin Glucuronide
- Artesunate Dihydroartemisinin (DHA)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 202.7346 predictedDeepCCS 1.0 (2019) [M+H]+ 204.62999 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.51254 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.56 mg/mL ALOGPS logP 0.47 ALOGPS logP 0.38 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 3.24 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 161.21 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 103.01 m3·mol-1 Chemaxon Polarizability 44.73 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