tacrolimus
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,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
Molecular Identity
tacrolimus
(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,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
PubChem CID: 445643
Tacrolimus (anhydrous) is a macrolide lactam containing a 23-membered lactone ring, originally isolated from the fermentation broth of a Japanese soil sample that contained the bacteria Streptomyces tsukubaensis. It has a role as an immunosuppressive agent and a bacterial metabolite.
2D Structure
Properties
C44H69NO12
Molecular Formula
804.00
Molecular Weight
g/mol
803.4820
Exact Mass
Da
2.7
XLogP
Drug-like (Lipinski: < 5)
178
TPSA
May have limited oral absorption
3
H-Bond Donors
12
H-Bond Acceptors
1480
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
tacrolimus104987-11-3FujimycinPrografTsukubaenolideProtopicAdvagrafTacrolimus anhydrousFK506ModigrafProtopyAnhydrous TacrolimusFK 506AvagrafEnvarsus
Data from PubChem (NCBI)
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Trials and conditions connected to tacrolimus
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