Physicochemical Properties
| Molecular Formula | C71H104N12O18 |
| Molecular Weight | 1413.65507888794 |
| Exact Mass | 1412.759 |
| CAS # | 1620837-70-8 |
| PubChem CID | 118547250 |
| Appearance | White to off-white solid powder |
| LogP | 3.1 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 18 |
| Rotatable Bond Count | 40 |
| Heavy Atom Count | 101 |
| Complexity | 2850 |
| Defined Atom Stereocenter Count | 12 |
| SMILES | O(C)[C@H]([C@H](C(N[C@H](C)[C@H](C1C=CC=CC=1)O)=O)C)[C@@H]1CCCN1C(C[C@H]([C@H]([C@@H](C)CC)N(C)C([C@H](C(C)C)NC([C@H](C(C)C)N(C(=O)OCC1C=CC(=CC=1)NC([C@H](CCCNC(N)=O)NC([C@H](C(C)C)NC(COC(CN1C(C=CC1=O)=O)CN1C(C=CC1=O)=O)=O)=O)=O)C)=O)=O)OC)=O |
| InChi Key | LGNKBBQOTXBJFY-USLNFXPWSA-N |
| InChi Code | InChI=1S/C71H104N12O18/c1-15-43(8)62(52(98-13)35-58(89)81-34-20-24-51(81)64(99-14)44(9)65(91)74-45(10)63(90)47-21-17-16-18-22-47)79(11)69(95)60(41(4)5)78-68(94)61(42(6)7)80(12)71(97)101-38-46-25-27-48(28-26-46)75-66(92)50(23-19-33-73-70(72)96)76-67(93)59(40(2)3)77-53(84)39-100-49(36-82-54(85)29-30-55(82)86)37-83-56(87)31-32-57(83)88/h16-18,21-22,25-32,40-45,49-52,59-64,90H,15,19-20,23-24,33-39H2,1-14H3,(H,74,91)(H,75,92)(H,76,93)(H,77,84)(H,78,94)(H3,72,73,96)/t43-,44+,45+,50-,51-,52+,59-,60-,61-,62-,63+,64+/m0/s1 |
| Chemical Name | [4-[[(2S)-2-[[(2S)-2-[[2-[1,3-bis(2,5-dioxopyrrol-1-yl)propan-2-yloxy]acetyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate |
| 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.(3). This product is not stable in solution, please use freshly prepared working solution for optimal results. |
| 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
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (70.74 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (1.77 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 (1.77 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 | 0.7074 mL | 3.5369 mL | 7.0738 mL | |
| 5 mM | 0.1415 mL | 0.7074 mL | 1.4148 mL | |
| 10 mM | 0.0707 mL | 0.3537 mL | 0.7074 mL |