Metabolite Deoxydihydro-artemisinin
- Name
- Deoxydihydro-artemisinin
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- MF8A49NO18
- CAS number
- Not Available
- Weight
- Average: 268.3487
Monoisotopic: 268.167459256 - Chemical Formula
- C15H24O4
- InChI Key
- JQGOBHOUYKYFPD-YONALABKSA-N
- InChI
- InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12?,13-,14?,15-/m1/s1
- IUPAC Name
- (4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.0^{4,13}.0^{8,13}]pentadecan-10-ol
- SMILES
- [H][C@]12OC3(C)CC[C@@]4([H])[C@H](C)CC[C@@]([H])([C@@H](C)C(O)O1)[C@@]24O3
- Reactions
- Artemether Deoxydihydro-artemisinin
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.2493959 predictedDarkChem Lite v0.1.0 [M-H]- 166.96616 predictedDeepCCS 1.0 (2019) [M+H]+ 166.2204959 predictedDarkChem Lite v0.1.0 [M+H]+ 169.36171 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.1874959 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.41345 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060570
- ChemSpider
- 434833
- ChEBI
- 174539
- Predicted Properties
Property Value Source Water Solubility 2.23 mg/mL ALOGPS logP 2.09 ALOGPS logP 2.65 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 12.12 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 47.92 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 68.83 m3·mol-1 Chemaxon Polarizability 29.43 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