Physicochemical Properties
| Molecular Formula | C48H80O19 |
| Molecular Weight | 961.137417793274 |
| Exact Mass | 960.529 |
| CAS # | 2096516-68-4 |
| PubChem CID | 132606976 |
| Appearance | White to off-white solid powder |
| LogP | 0.3 |
| Hydrogen Bond Donor Count | 12 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 14 |
| Heavy Atom Count | 67 |
| Complexity | 1760 |
| Defined Atom Stereocenter Count | 24 |
| SMILES | O=C1C[C@]2(C)[C@@H]([C@H](C)CC[C@H](C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)CC[C@@]2(C)[C@@H]2CC=C3C(C)(C)[C@H](CC[C@H]3[C@@]21C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O |
| InChi Key | QVTPQPDYCBHPCC-WTFJSKLNSA-N |
| InChi Code | InChI=1S/C48H80O19/c1-21(9-13-31(45(4,5)61)66-43-40(37(58)34(55)27(20-51)64-43)67-42-39(60)36(57)33(54)26(19-50)63-42)22-15-16-46(6)28-12-10-23-24(48(28,8)29(52)17-47(22,46)7)11-14-30(44(23,2)3)65-41-38(59)35(56)32(53)25(18-49)62-41/h10,21-22,24-28,30-43,49-51,53-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46+,47-,48+/m1/s1 |
| Chemical Name | (3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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]. Simultaneous determination of six cucurbitane triterpene glycosides in Siraitia grosvenorii fruits using high performance liqid chromatography. Se Pu. 2008 Jul;26(4):504-8. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~104.04 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.60 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 (2.60 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 (2.60 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 | 1.0404 mL | 5.2022 mL | 10.4043 mL | |
| 5 mM | 0.2081 mL | 1.0404 mL | 2.0809 mL | |
| 10 mM | 0.1040 mL | 0.5202 mL | 1.0404 mL |