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Cyclosporin A-d3

CAT: 0804-HY-B0579S1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0579S1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Cyclosporin A-d3 is the d3-labeled Cyclosporin A.
CAS Number
222295-76-3
Product Name Alternative
Cyclosporine A-d3; Ciclosporin A-d3; CsA-d3
UNSPSC
12352005
Target
Antibiotic; Complement System; Molecular Glues; Phosphatase
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Immunology/Inflammation; Metabolic Enzyme/Protease; PROTAC
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
[2H]C([2H])([2H])/C=C/C[C@@H](C)[C@H]([C@]1([H])N(C([C@@H](N(C([C@@H](N(C([C@@H](N(C([C@H](NC([C@@H](NC([C@@H](N(C([C@@H](NC([C@@H](N(C(CN(C([C@@H](NC1=O)CC)=O)C)=O)C)CC(C)C)=O)C(C)C)=O)C)CC(C)C)=O)C)=O)C)=O)C)CC(C)C)=O)C)CC(C)C)=O)C)C(C)C)=O)C)O
Molecular Formula
C62H108D3N11O12
Molecular Weight
1205.63
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Cyclosporine A-D3
CAS Number222295-76-3
PubChem CID154731336
IUPAC Name(3S,6S,9R,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-33-[(E,1R,2R)-5,5,5-trideuterio-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Molecular FormulaC62H111N11O12
Molecular Weight1205.6
XLogP7.4
Topological Polar Surface Area279
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count85
Formal Charge0
Complexity2330
SMILES
[2H]C([2H])([2H])/C=C/[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)CC(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)CC)O
InChI
InChI=1S/C62H111N11O12/c1-25-27-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-49(74)68(19)44(28-34(3)4)55(78)66-50(39(13)14)62(85)69(20)45(29-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(30-36(7)8)59(82)71(22)47(31-37(9)10)60(83)72(23)48(32-38(11)12)61(84)73(51)24/h25,27,34-48,50-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46-,47+,48+,50+,51+,52-/m1/s1/i1D3
InChIKey
DDPJWUQJQMKQIF-YAXNHWTCSA-N
Chemical Structure
2D Structure
2D structure of Cyclosporine A-D3
CAS: 222295-76-3
CID: 154731336
Formula: C62H111N11O12
MW: 1205.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1205.6
XLogP37.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass1204.86019826
Monoisotopic Mass1204.86019826
Topological Polar Surface Area279 Ų
Heavy Atom Count85
Formal Charge0
Complexity2330
Isotope Atom Count3
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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