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Retinyl acetate-d4

CAT: 0804-HY-N0679S4Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0679S4Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Retinyl acetate-d4 is the deuterium labeled Retinyl acetate[1]. Retinyl acetate is a synthetic acetate ester form derived from retinol and has potential antineoplastic and chemo preventive activities[2].
CAS Number
118139-40-5
Product Name Alternative
Retinol acetate-d4; Vitamin A acetate-d4
UNSPSC
12352211
Hazard Statement
H360, H413
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Purity
99.4
Solubility
10 mM in DMSO
Smiles
CC(OC/C=C(C)/C=C/C([2H])=C(C([2H])([2H])[2H])/C=C/C1=C(C)CCCC1(C)C)=O
Molecular Formula
C22H28D4O2
Molecular Weight
332.51
Precautions
H360, H413
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Moon, Richard C, et al. Retinyl acetate inhibits mammary carcinogenesis induced by N-methyl-N-nitrosourea. Nature. 1977 Jun 16;267 (5612) :620-1.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Retinyl acetate-d4
CAS Number118139-40-5
PubChem CID101652012
IUPAC Name[(2E,4E,6E,8E)-6-deuterio-3-methyl-7-(trideuteriomethyl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate
Molecular FormulaC22H32O2
Molecular Weight332.5
XLogP6.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count24
Formal Charge0
Complexity595
SMILES
[2H]\C(=C(/C=C/C1=C(CCCC1(C)C)C)\C([2H])([2H])[2H])\C=C\C(=C\COC(=O)C)\C
InChI
InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+/i1D3,9D
InChIKey
QGNJRVVDBSJHIZ-VHPORTKQSA-N
Chemical Structure
2D Structure
2D structure of Retinyl acetate-d4
CAS: 118139-40-5
CID: 101652012
Formula: C22H32O2
MW: 332.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight332.5
XLogP36.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass332.265337243
Monoisotopic Mass332.265337243
Topological Polar Surface Area26.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity595
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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