Products for Research Use Only

Tacrolimus impurity 16-13C, d2

CAT: 0804-HY-144920S-01Size: 1 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-144920S-01Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
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...
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

Popular Products