Physicochemical Properties
| Molecular Formula | C50H77NO38 |
| Molecular Weight | 1300.13 |
| Exact Mass | 1299.412 |
| CAS # | 96597-16-9 |
| PubChem CID | 13455716 |
| Appearance | White to off-white solid powder |
| Density | 1.8±0.1 g/cm3 |
| Index of Refraction | 1.700 |
| LogP | -5 |
| Hydrogen Bond Donor Count | 20 |
| Hydrogen Bond Acceptor Count | 38 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 89 |
| Complexity | 2190 |
| Defined Atom Stereocenter Count | 35 |
| SMILES | CC1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)OC9=CC=C(C=C9)[N+](=O)[O-])CO)CO)CO)CO)CO)CO)O)O |
| InChi Key | QOGJBGFYMYQFNE-SECAJZLMSA-N |
| InChi Code | InChI=1S/C50H77NO38/c1-13-74-12-22-43(75-13)29(64)36(71)50(83-22)89-42-21(11-57)82-49(35(70)28(42)63)88-41-20(10-56)81-48(34(69)27(41)62)87-40-19(9-55)80-47(33(68)26(40)61)86-39-18(8-54)79-46(32(67)25(39)60)85-38-17(7-53)78-45(31(66)24(38)59)84-37-16(6-52)77-44(30(65)23(37)58)76-15-4-2-14(3-5-15)51(72)73/h2-5,13,16-50,52-71H,6-12H2,1H3/t13?,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-/m1/s1 |
| Chemical Name | (4aR,6R,7R,8R,8aS)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol |
| 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
| References |
[1]. Lorentz K. Routine alpha-amylase assay using protected 4-nitrophenyl-1, 4-alpha-D-maltoheptaoside and a novel alpha-glucosidase. Clin Chem. 2000 May;46(5):644-9. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~76.92 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (1.92 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 (1.92 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 0.7692 mL | 3.8458 mL | 7.6915 mL | |
| 5 mM | 0.1538 mL | 0.7692 mL | 1.5383 mL | |
| 10 mM | 0.0769 mL | 0.3846 mL | 0.7692 mL |