Tacrolimus

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 1583
Total Number of Articles : 3517
PubChem 445643
Molecular Formula

C44H69NO12

SMILES

C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

InChI

InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1

synonyms
  • tacrolimus
  • Fujimycin
  • 104987-11-3
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Properties
Property Value
MW 804.0 g/mol
HBD 3
HBA 12
Rotatable Bond Count 7
Exact Mass 803.48197664 g/mol
Monoisotopic Mass 803.48197664 g/mol
Heavy Atom Count 57
Isotope Atom Count 0
Atom Stereo Count 14
Covalent Unit Count 1
Complexity 1480
xlogp 2.7
Topological Polar Surface Area 178