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Tacrolimus impurity 16-13C, d2

CAT: 0804-HY-144920S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-144920S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Tacrolimus impurity 16-13C, d2 is the deuterium labeled and 13C-labeled 24,32-Bis-O- (tert-butyldimethylsilyl) -FK-506.
CAS Number
1356352-20-9
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Smiles
CO[C@@H]1[C@]2([H])O[C@]([C@@H](C1)C)(C(C(N3[C@](CCCC3)([H])C(O[C@@H]([C@@H]([C@H](CC([C@@H](/C=C(C[C@@H](C[C@@H]2OC)C)\C)C/C=[13C]([2H])\[2H])=O)O[Si](C)(C)C(C)(C)C)C)/C(C)=C/[C@H]4C[C@H]([C@@H](CC4)O[Si](C)(C)C(C)(C)C)OC)=O)=O)=O)O
Molecular Formula
C55 13CH95D2NO12Si2
Molecular Weight
1035.54
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

24,32-Bis-O-(tert-butyldimethylsilyl)-FK-506-13C, D2 (Major)
CAS Number1356352-20-9
PubChem CID131667406
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(313C)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
Molecular FormulaC56H97NO12Si2
Molecular Weight1035.5
Topological Polar Surface Area156
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count71
Formal Charge0
Complexity1900
SMILES
[2H][13C](=CC[C@@H]1C=C(C[C@@H](C[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](CC1=O)O[Si](C)(C)C(C)(C)C)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O[Si](C)(C)C(C)(C)C)/C)O)C)OC)OC)C)C)[2H]
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
InChIKey
ZMQPVYFWZQHALN-NTPDMKDRSA-N
Chemical Structure
2D Structure
2D structure of 24,32-Bis-O-(tert-butyldimethylsilyl)-FK-506-13C, D2 (Major)
CAS: 1356352-20-9
CID: 131667406
Formula: C56H97NO12Si2
MW: 1035.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1035.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass1034.67083893
Monoisotopic Mass1034.67083893
Topological Polar Surface Area156 Ų
Heavy Atom Count71
Formal Charge0
Complexity1900
Isotope Atom Count3
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-T03847-01Tacrolimus Impurity 16-13C-d2
RM-T031245-01Tacrolimus Impurity 16
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CS-O-03122Tacrolimus-13C, d2
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RM-T031254-01Tacrolimus-13C-D4
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