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Cholesteryl palmitate-d7

CAT: 0804-HY-W010708S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W010708S1-01Size:1 mg
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Description
Cholesteryl palmitate-d7 is deuterium labeled Cholesteryl palmitate. Cholesteryl palmitate is a useful prognostic biomarker for chronic interstitial pneumonia (CIP) [1].
CAS Number
1416275-32-5
UNSPSC
12352211
Target
Endogenous Metabolite; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Purity
99.00
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@]3([H])[C@](CC=C1C[C@H](CC2)OC(CCCCCCCCCCCCCCC)=O)([H])[C@@]4([H])[C@](CC3)([C@@](CC4)([H])[C@H](C)CCCC(C([2H])([2H])[2H])([2H])C([2H])([2H])[2H])C
Molecular Formula
C43H69D7O2
Molecular Weight
632.11
References & Citations
[1]Fukuhara N, et al. Cholesteryl palmitate crystals in bronchoalveolar lavage fluid smears as a possible prognostic biomarker for chronic interstitial pneumonia: A preliminary study. Respir Investig. 2016 Mar;54 (2) :109-15.|[2]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

16:0 Cholesteryl-d7 ester
CAS Number1416275-32-5
PubChem CID168009292
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,7,7,7-tetradeuterio-6-(trideuteriomethyl)heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
Molecular FormulaC43H76O2
Molecular Weight632.1
XLogP16.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count21
Heavy Atom Count45
Formal Charge0
Complexity904
SMILES
[2H]C([2H])([2H])C([2H])(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCCCCCCCCCCCCCC)C)C)C([2H])([2H])[2H]
InChI
InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1/i2D3,3D3,33D
InChIKey
BBJQPKLGPMQWBU-WZRYUIABSA-N
Chemical Structure
2D Structure
2D structure of 16:0 Cholesteryl-d7 ester
CAS: 1416275-32-5
CID: 168009292
Formula: C43H76O2
MW: 632.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.1
XLogP316.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count21
Exact Mass631.62846888
Monoisotopic Mass631.62846888
Topological Polar Surface Area26.3 Ų
Heavy Atom Count45
Formal Charge0
Complexity904
Isotope Atom Count7
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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