 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | C43H80O22 |
| Molecular Weight | 949.08 |
| Exact Mass | 948.514 |
| CAS # | 1257852-99-5 |
| PubChem CID | 122398623 |
| Appearance | White to off-white solid powder |
| Density | 1.41±0.1 g/cm3 |
| Boiling Point | 1083.6±65.0 °C |
| LogP | -0.2 |
| Hydrogen Bond Donor Count | 14 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 28 |
| Heavy Atom Count | 65 |
| Complexity | 1200 |
| Defined Atom Stereocenter Count | 20 |
| SMILES | O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)CC(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)(CCCCCCCC)CCCCCCCC |
| InChi Key | GDAZOFIUKHGYGD-VLJUBQHSSA-N |
| InChi Code | InChI=1S/C43H80O22/c1-3-5-7-9-11-13-15-43(16-14-12-10-8-6-4-2,21-58-39-35(56)31(52)37(25(19-46)62-39)64-41-33(54)29(50)27(48)23(17-44)60-41)22-59-40-36(57)32(53)38(26(20-47)63-40)65-42-34(55)30(51)28(49)24(18-45)61-42/h23-42,44-57H,3-22H2,1-2H3/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 |
| Chemical Name | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-2-octyldecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| 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
| ln Vitro | Following purification, P. putida AlkB (PpAlkB-SII) hydroxylase activity is maintained by decyl maltose neopentyl glycol (DMNG)[1]. |
| References | [1]. Hernan Alonso, et al. Characterization and two-dimensional crystallization of membrane component AlkB of the medium-chain alkane hydroxylase system from Pseudomonas putida GPo1. Appl Environ Microbiol. 2012 Nov;78(22):7946-53. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (105.37 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.63 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 25.0 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: 2.5 mg/mL (2.63 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 3: ≥ 2.5 mg/mL (2.63 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 | 1.0537 mL | 5.2683 mL | 10.5365 mL | |
| 5 mM | 0.2107 mL | 1.0537 mL | 2.1073 mL | |
| 10 mM | 0.1054 mL | 0.5268 mL | 1.0537 mL |