Physicochemical Properties
| Molecular Formula | C37H58O10 |
| Molecular Weight | 662.8504 |
| Exact Mass | 662.403 |
| CAS # | 402513-88-6 |
| PubChem CID | 10865257 |
| Appearance | White to off-white solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 748.5±60.0 °C at 760 mmHg |
| Flash Point | 225.6±26.4 °C |
| Vapour Pressure | 0.0±5.7 mmHg at 25°C |
| Index of Refraction | 1.582 |
| LogP | 4.14 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 47 |
| Complexity | 1300 |
| Defined Atom Stereocenter Count | 16 |
| SMILES | C[C@H](C[C@H]([C@H]1C(O1)(C)C)OC(=O)C)[C@H]2C(=O)[C@@H]([C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)C)C)O |
| InChi Key | IHEJMZHKJYHVFF-NETQQFODSA-N |
| InChi Code | InChI=1S/C37H58O10/c1-18(15-21(45-19(2)38)30-33(5,6)47-30)25-27(41)29(43)35(8)23-10-9-22-32(3,4)24(46-31-28(42)26(40)20(39)16-44-31)11-12-36(22)17-37(23,36)14-13-34(25,35)7/h18,20-26,28-31,39-40,42-43H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24+,25+,26+,28-,29+,30+,31+,34-,35-,36-,37+/m1/s1 |
| Chemical Name | [(1R,3R)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butyl] acetate |
| 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
| Additional Infomation |
23-O-Acetylshengmanol-3-o-alpha-L-arabinoside has been reported in Actaea cimicifuga and Actaea racemosa with data available. See also: Black Cohosh (part of). |
Solubility Data
| Solubility (In Vitro) | DMSO : ~250 mg/mL (~377.16 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.14 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 20.8 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 | 1.5086 mL | 7.5432 mL | 15.0864 mL | |
| 5 mM | 0.3017 mL | 1.5086 mL | 3.0173 mL | |
| 10 mM | 0.1509 mL | 0.7543 mL | 1.5086 mL |