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Chemical structure of Tacrolimus

GC16233

Tacrolimus

Also listed as Tacrolimus (FK506)

Tacrolimus (FK506), a macrolide antibiotic with potent immunosuppressive effects was isolated from Streptomyces tsukubaensis and has been previously used to prevent allograft and for treatment of autoimmune disorders in humans

ChemicalCAS104987-11-3MW804.02FormulaC44H69NO12
CAS number
104987-11-3
Molecular weight
804.02
Formula
C44H69NO12
Solubility
≥ 26·6mg/mL in DMSO, ≥ 84·5 mg/mL in EtOH
InChIKey
QJJXYPPXXYFBGM-LFZNUXCKSA-N
Catalogue number
GC16233
Brand
GLPBIO
Computed properties PubChem CID 445643 · XLogP 2.7 · TPSA 178 Ų · H-bond donors 3
XLogP
2.7
TPSA
178 Ų
H-bond donors
3
H-bond acceptors
12
Rotatable bonds
7
Heavy atoms
57

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

Computed descriptors from PubChem (CID 445643), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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