| Description |
Temsirolimus-[13C3,d7] is a labelled analog of Temsirolimus. Temsirolimus potently inhibits mTOR kinase activity with IC50 of 1.76 μM, similar to that of rapamycin with IC50 of 1.74 μM. |
| Synonyms |
Temsirolimus-13C3,d7; CCL-779-13C3,d7; Rapamycin 42-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate-13C3,d7 |
| IUPAC Name |
[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3,3,3-trideuterio-2,2-bis[dideuterio(hydroxy)(1-13C)methyl](3-13C)propanoate |
| Related CAS |
162635-04-3 (unlabelled)
|
| Canonical SMILES |
[2H][13C]([2H])([2H])C(C(=O)O[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C)[C@@H]2CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](C=CC=CC=C([C@H](C[C@@H]3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)OC)C)C)C)OC)O)\C)C)([13C]([2H])([2H])O)[13C]([2H])([2H])O |
| InChI |
InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12?,17-13?,34-18?,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1/i8+1D3,31+1D2,32+1D2 |
| InChI Key |
CBPNZQVSJQDFBE-PEAAVKJBSA-N |
![Temsirolimus-[13C3,d7]](https://resource.bocsci.com/structure/temsirolimus-%5B13c3%2Cd7%5D.gif)
