tacrolimus

(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate

Also Known As: tacrolimus

Molecular Formula	C44H71NO13
Molecular Weight	821.49255 g/mol
LogP	3.81
Topological Polar Surface Area	209.86 Ų
Hydrogen Bond Donors	3
Hydrogen Bond Acceptors	12
Rotatable Bonds	7
Exact Mass	821.49255
Heavy Atoms	58
Complexity	1480.5

Chemical Identifiers

CAS Number	109581-93-3
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(=CC4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC.O