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24,32-Bis-O-(tert-butyldimethylsilyl)-FK-506-[13C,d2]

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General Information
Catalog: BLP-006335
CAS: 1356352-20-9
Molecular Formula: C55[13C]H95D2NO12Si2
Molecular Weight: 1035.54

Chemical Structure

Description	24,32-Bis-O-(tert-butyldimethylsilyl)-FK-506-[13C,d2] is the labelled analogue of 24,32-Bis-O-(tert-butyldimethylsilyl)-FK-506, which is a protected form of Tacrolimus. Tacrolimus is a macrolide drug that is widely used as a potent immunosuppressant.
Synonyms	24,32-Bis-O-(tert-butyldimethylsilyl)-FK-506-13C,D2; 24,33-Bis-O-(tert-butyldimethylsilyl) Tacrolimus-13CD2
IUPAC Name	(1R,9S,12S,13S,14S,17R,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-17-(3,3-dideuterio(3-13C)prop-2-enyl)-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Related CAS	133941-75-0 (unlabelled)
Canonical SMILES	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O[Si](C)(C)C(C)(C)C)C)C(=CC4CCC(C(C4)OC)O[Si](C)(C)C(C)(C)C)C)O)C)OC)OC
InChI	InChI=1S/C56H97NO12Si2/c1-20-23-41-29-35(2)28-36(3)30-47(64-14)50-48(65-15)32-38(5)56(62,67-50)51(59)52(60)57-27-22-21-24-42(57)53(61)66-49(39(6)45(34-43(41)58)69-71(18,19)55(10,11)12)37(4)31-40-25-26-44(46(33-40)63-13)68-70(16,17)54(7,8)9/h20,29,31,36,38-42,44-50,62H,1,21-28,30,32-34H2,2-19H3/b35-29?,37-31+/t36-,38+,39+,40-,41+,42-,44+,45-,46+,47-,48-,49+,50+,56+/m0/s1/i1+1D2
InChI Key	ZMQPVYFWZQHALN-NTPDMKDRSA-N
Melting Point	68-70°C
Purity	95%; 95% atom 13C, 95% atom D
Solubility	Slightly soluble in Chloroform, Dichloromethane, Ethyl Acetate
Appearance	White Solid
Storage	Store at -20°C under inert atmosphere