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Cholesteryl Arachidate

CAT: 0013-GTR19190228-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19190228-01Size:50 mg
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Description
Cholesteryl arachidate is a cholesterol ester identified in human meibum. It serves as a valuable analytical standard, particularly for lipid quantification in plant research like B. napus, and is used in studies of tear film composition and ocular surface biology.
CAS Number
2573-03-7
Smiles
[H][C@@]1 (CC[C@@]2 ([H]) [C@]3 ([H]) CC=C4C[C@H] (CC[C@]4 (C) [C@@]3 ([H]) CC[C@]12C) OC (=O) CCCCCCCCCCCCCCCCCCC) [C@H] (C) CCCC (C) C |t:9|
Molecular Formula
C47H84O2
Molecular Weight
681.187
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cholesteryl arachidate

Cholest-5-en-3beta-yl eicosanoate is a CE(20:0).

CAS Number2573-03-7
PubChem CID16061336
IUPAC Name[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] icosanoate
Molecular FormulaC47H84O2
Molecular Weight681.2
XLogP18.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count25
Heavy Atom Count49
Formal Charge0
Complexity965
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C47H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h28,37-38,40-44H,7-27,29-36H2,1-6H3/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1
InChIKey
SUOVMGLZSOAHJY-JREUTYQLSA-N
Chemical Structure
2D Structure
2D structure of Cholesteryl arachidate
CAS: 2573-03-7
CID: 16061336
Formula: C47H84O2
MW: 681.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight681.2
XLogP318.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count25
Exact Mass680.64713192
Monoisotopic Mass680.64713192
Topological Polar Surface Area26.3 Ų
Heavy Atom Count49
Formal Charge0
Complexity965
Isotope Atom Count0
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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