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Temsirolimus

CAT: 0607-A8314-SSize: Evaluation SampleDry Ice: NoHazardous: No
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Description
MTOR inhibitor
CAS Number
162635-04-3
Sequence
Torisel;CCI-779;CCI 779;CCI779
Field of Research
PI3K Akt mTOR Signaling mTOR
Purity
0.98
Form
A solid
Solubility
≥51.5 mg/mL in DMSO; insoluble in H2O; ≥11.2 mg/mL in EtOH
Smiles
CO[C@@H]1C[C@H](C[C@@H](C)[C@@H](OC([C@]2([H])CCCCN2C(C([C@]3(O)O[C@@](C[C@H](OC)/C(C)=C/C=C/C=C/[C@H](C[C@@H](C)C4=O)C)([H])CC[C@H]3C)=O)=O)=O)CC([C@H](C)/C=C(C)/[C@@H](O)[C@H]4OC)=O)CC[C@H]1OC(C(CO)(C)CO)=O
Molecular Formula
C56H87NO16
Molecular Weight
1030.29
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Temsirolimus

Temsirolimus is a derivative of sirolimus used in the treatment of renal cell carcinoma (RCC). It was developed by Wyeth Pharmaceuticals under the trade name Torisel. Temsirolimus was approved by the FDA in late May 2007 as well as the European Medicines Agency (EMEA) on November 2007.

CAS Number162635-04-3
PubChem CID6918289
IUPAC Name[(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,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-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
Molecular FormulaC56H87NO16
Molecular Weight1030.3
XLogP5.6
Topological Polar Surface Area242
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Heavy Atom Count73
Formal Charge0
Complexity2010
SMILES
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC
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
InChIKey
CBPNZQVSJQDFBE-FUXHJELOSA-N
Chemical Structure
2D Structure
2D structure of Temsirolimus
CAS: 162635-04-3
CID: 6918289
Formula: C56H87NO16
MW: 1030.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1030.3
XLogP35.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count11
Exact Mass1029.60248569
Monoisotopic Mass1029.60248569
Topological Polar Surface Area242 Ų
Heavy Atom Count73
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
202870Temsirolimus

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