Physicochemical Properties
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.62 |
| Exact Mass | 430.308 |
| CAS # | 84164-55-6 |
| PubChem CID | 20839366 |
| Appearance | White to off-white solid powder |
| LogP | 4.883 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 31 |
| Complexity | 761 |
| Defined Atom Stereocenter Count | 5 |
| SMILES | C[C@H](CC(C(=O)C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C |
| InChi Key | LYVJVKJTSXESPC-NTRZRZNESA-N |
| InChi Code | InChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24?,27-/m1/s1 |
| Chemical Name | (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2,4-dihydroxy-2-methylheptan-3-one |
| 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: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), 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
| ln Vitro | 23,25-Dihydroxy-24-oxovitamin D3 is a significant 24(R),25-Dihydroxyvitamin D3 metabolite[1]. |
| References |
[1]. Synthesis and determination of the stereochemistry of 23,25-dihydroxy-24-oxovitamin D3, a major metabolite of 24(R),25-dihydroxyvitamin D3. Biochemistry. 1989; 28(11), 4551–4556. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (232.22 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.81 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 25.0 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 2: ≥ 2.5 mg/mL (5.81 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 25.0 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 | 2.3222 mL | 11.6112 mL | 23.2223 mL | |
| 5 mM | 0.4644 mL | 2.3222 mL | 4.6445 mL | |
| 10 mM | 0.2322 mL | 1.1611 mL | 2.3222 mL |