temsirolimus

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 152
Total Number of Articles : 467
PubChem 168317584
Molecular Formula

C56H87NO16

SMILES

C[C@@H]1CC[C@@H]2C[C@@H](C(=CC=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

synonyms
  • Temsirolimus
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Properties
Property Value
MW 1030.3 g/mol
HBD 4
HBA 16
Rotatable Bond Count 11
Exact Mass 1029.60248569 g/mol
Monoisotopic Mass 1029.60248569 g/mol
Heavy Atom Count 73
Isotope Atom Count 0
Atom Stereo Count 15
Covalent Unit Count 1
Complexity 2010
xlogp 5.6
Topological Polar Surface Area 242