Physicochemical Properties
| Molecular Formula | C48H73CLN2O6 |
| Molecular Weight | 809.56 |
| Exact Mass | 808.515 |
| CAS # | 1443460-91-0 |
| PubChem CID | 71580991 |
| Appearance | White to off-white solid powder |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 817.1±65.0 °C at 760 mmHg |
| Flash Point | 448.0±34.3 °C |
| Vapour Pressure | 0.0±3.1 mmHg at 25°C |
| Index of Refraction | 1.577 |
| LogP | 11.63 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 14 |
| Heavy Atom Count | 57 |
| Complexity | 1560 |
| Defined Atom Stereocenter Count | 9 |
| SMILES | CC(C)C1=C2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC1=O)[C@H](CN(CCN(C)C)CC6=CC=C(C=C6)Cl)O)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C |
| InChi Key | MEOWKUXNVNJAMY-PZFKGGKESA-N |
| InChi Code | InChI=1S/C48H73ClN2O6/c1-30(2)40-34(52)26-48(37(53)29-51(25-24-50(10)11)28-31-12-14-32(49)15-13-31)23-22-46(8)33(41(40)48)16-17-36-45(7)20-19-38(57-39(54)27-43(3,4)42(55)56)44(5,6)35(45)18-21-47(36,46)9/h12-15,30,33,35-38,53H,16-29H2,1-11H3,(H,55,56)/t33-,35+,36-,37+,38+,45+,46-,47-,48+/m1/s1 |
| Chemical Name | 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-3a-[(1R)-2-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid |
| 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
| References |
[1]. Preparation of betulin derivatives for the treatment of HIV. From PCT Int. Appl. (2013), WO 2013090664 A1 20130620. |
Solubility Data
| Solubility (In Vitro) | DMSO: ≥ 50 mg/mL (61.76 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (3.09 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with heating and sonication. 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 (3.09 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 3: ≥ 2.5 mg/mL (3.09 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 | 1.2352 mL | 6.1762 mL | 12.3524 mL | |
| 5 mM | 0.2470 mL | 1.2352 mL | 2.4705 mL | |
| 10 mM | 0.1235 mL | 0.6176 mL | 1.2352 mL |