Physicochemical Properties
| Molecular Formula | C61H82CLN9O17 |
| Molecular Weight | 1248.81 |
| Exact Mass | 1247.551 |
| CAS # | 1464051-44-2 |
| PubChem CID | 90455140 |
| Appearance | White to off-white solid powder |
| LogP | 2.9 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 25 |
| Heavy Atom Count | 88 |
| Complexity | 2600 |
| Defined Atom Stereocenter Count | 10 |
| SMILES | C[C@]12[C@]([H])(CC(N(C3=C(C(OC)=CC(CC(C)=CC=C[C@@]([H])(OC)[C@@]4(NC(=O)O[C@@]([H])(C4)[C@@H](C)[C@@H]1O2)O)=C3)Cl)C)=O)OC(=O)[C@H](C)N(C)C(=O)OCC1C=CC(NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN2C(C=CC2=O)=O)=CC=1 |c:11,57,88,93,t:16,18,95| |
| InChi Key | HRJSYKXPHXEHQA-GZOBIGBUSA-N |
| InChi Code | InChI=1S/C61H82ClN9O17/c1-34(2)52(67-47(72)19-12-11-13-27-71-48(73)24-25-49(71)74)55(77)66-41(17-15-26-64-57(63)79)54(76)65-40-22-20-38(21-23-40)33-85-59(81)69(7)37(5)56(78)87-46-31-50(75)70(8)42-29-39(30-43(83-9)51(42)62)28-35(3)16-14-18-45(84-10)61(82)32-44(86-58(80)68-61)36(4)53-60(46,6)88-53/h14,16,18,20-25,29-30,34,36-37,41,44-46,52-53,82H,11-13,15,17,19,26-28,31-33H2,1-10H3,(H,65,76)(H,66,77)(H,67,72)(H,68,80)(H3,63,64,79)/b18-14+,35-16+/t36-,37+,41+,44+,45-,46+,52+,53+,60+,61+/m1/s1 |
| Chemical Name | [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate |
| 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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
| Targets | Maytansinoids |
| References |
[1]. Ror1 antibody immunoconjugates. WO2018237335A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : 75 mg/mL (60.06 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 3.75 mg/mL (3.00 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 sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 37.5 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: 3.75 mg/mL (3.00 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 37.5 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: 3.75 mg/mL (3.00 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 37.5 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 | 0.8008 mL | 4.0038 mL | 8.0076 mL | |
| 5 mM | 0.1602 mL | 0.8008 mL | 1.6015 mL | |
| 10 mM | 0.0801 mL | 0.4004 mL | 0.8008 mL |