(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate, 98%

cas: 109581-93-3 — see every product listed under this CAS number, including other names

(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate, 98% (CAS 109581-93-3) is a chemical reagent available from Chemat. Available pack sizes: 100mg, 250mg, 1g. Offered by: BLDpharm.

• 2D
• 3D

Tacrolimus hydrate is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous).

Source: ChEBI

Identity

Molecular formula	C44H71NO13
Molecular weight	822.0 g/mol
IUPAC name	(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;hydrate
InChIKey	NWJQLQGQZSIBAF-MLAUYUEBSA-N
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.O

Computed by PubChem (NCBI)

Synonyms: Tacrolimus hydrate, TACROLIMUS HYDRATE [JAN], Tacrolimus hydrate (JP17), Tsukubaenolide hydrate, Tacrolimus (monohydrate), Tacrolimus [USAN], TACROLIMUS [USP-RS], TACROLIMUS [ORANGE BOOK], TACROLIMUS MONOHYDRATE [WHO-DD], Prograf (TN)

Isomers (same molecular formula)

(4R,6S,7R,8S,10S,12E,14R,17S,18R,19S,22S)-3,7,17-trihydroxy-19-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-6,8-dimethoxy-4,10,12,18-tetramethyl-2,15,21-trioxo-14-prop-2-enyl-20-oxa-1-azabicyclo[20.4.0]hexacos-12-ene-3-carboxylic acid C₄₄H₇₁NO₁₃

(5R,7S,8R,9S,11S,13E,15R,18S,19R,20S,23S)-3,3,8,18-tetrahydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-7,9-dimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,4,16,22-tetrone C₄₄H₇₁NO₁₃

azanium 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoate C₄₄H₇₁NO₁₃

azanium (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate C₄₄H₇₁NO₁₃