Physicochemical Properties
| Molecular Formula | C38H50NA2O6 |
| Molecular Weight | 648.7796 |
| Exact Mass | 648.34 |
| CAS # | 168770-31-8 |
| PubChem CID | 138454806 |
| Appearance | Typically exists as solid at room temperature |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 46 |
| Complexity | 1260 |
| Defined Atom Stereocenter Count | 8 |
| SMILES | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)[O-])C)C)(C)C)OC(=O)C6=CC=CC=C6C(=O)[O-].[Na+].[Na+] |
| InChi Key | YBXPMGGHNXZAJS-IAYBDFNWSA-L |
| InChi Code | InChI=1S/C38H52O6.2Na/c1-33(2)18-20-38(32(42)43)21-19-36(6)25(26(38)22-33)12-13-28-35(5)16-15-29(34(3,4)27(35)14-17-37(28,36)7)44-31(41)24-11-9-8-10-23(24)30(39)40;;/h8-12,26-29H,13-22H2,1-7H3,(H,39,40)(H,42,43);;/q;2*+1/p-2/t26-,27-,28+,29-,35-,36+,37+,38-;;/m0../s1 |
| Chemical Name | disodium;(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxylatobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| 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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 : ~20.83 mg/mL (~32.11 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.21 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 20.8 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: ≥ 2.08 mg/mL (3.21 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in 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 20.8 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.08 mg/mL (3.21 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 20.8 mg/mL clear DMSO stock solution to 900 μL of 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 | 1.5414 mL | 7.7068 mL | 15.4135 mL | |
| 5 mM | 0.3083 mL | 1.5414 mL | 3.0827 mL | |
| 10 mM | 0.1541 mL | 0.7707 mL | 1.5414 mL |