Physicochemical Properties
| Molecular Formula | C32H34N2O8 |
| Molecular Weight | 574.6210 |
| Exact Mass | 572.215 |
| CAS # | 206055-71-2 |
| PubChem CID | 11238489 |
| Appearance | Typically exists as solid at room temperature |
| Density | 1.331±0.06 g/cm3(Predicted) |
| LogP | 2.8 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 42 |
| Complexity | 990 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | O1[C@H]([C@H]2[C@@H]([C@]1(COC(C1C=CC=CC=1)(C1C=CC(=CC=1)OC)C1C=CC(=CC=1)OC)CO2)O)N1C(NC(C(C)C1)=O)=O |
| InChi Key | LRHODMQLNIWFSL-LBWLPYLASA-N |
| InChi Code | InChI=1S/C32H32N2O8/c1-20-17-34(30(37)33-28(20)36)29-26-27(35)31(42-29,18-40-26)19-41-32(21-7-5-4-6-8-21,22-9-13-24(38-2)14-10-22)23-11-15-25(39-3)16-12-23/h4-17,26-27,29,35H,18-19H2,1-3H3,(H,33,36,37)/t26-,27+,29-,31-/m1/s1 |
| Chemical Name | 1-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione |
| HS Tariff Code | 2934.99.9001 |
| Storage |
Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~436.60 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 6.25 mg/mL (10.91 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 62.5 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 6.25 mg/mL (10.91 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 62.5 mg/mL clear DMSO stock solution to 900 μL corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7403 mL | 8.7014 mL | 17.4028 mL | |
| 5 mM | 0.3481 mL | 1.7403 mL | 3.4806 mL | |
| 10 mM | 0.1740 mL | 0.8701 mL | 1.7403 mL |