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Orlistat-d3

CAT: 0804-HY-B0218SSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0218SSize:1 mg
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Description
Orlistat-d3 is a deuterated labeled Orlistat[1]. Orlistat (Tetrahydrolipstatin) is a well-known irreversible inhibitor of pancreatic and gastric lipases. Orlistat is also an inhibitor of fatty acid synthase (FASN), is used orally for long-term research of obesity[2]. Anti-atherosclerotic effect[3].
CAS Number
1356930-46-5
Product Name Alternative
Tetrahydrolipstatin-d3; Ro-18-0647-d3
UNSPSC
12352005
Target
Apoptosis; Fatty Acid Synthase (FASN) ; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Metabolic Enzyme/Protease; Others
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Metabolic Disease
Purity
0.99
Smiles
O=C1[C@@H](CCCCCC)[C@H](C[C@@H](OC([C@@H](NC([H])=O)CC(C)C([2H])([2H])[2H])=O)CCCCCCCCCCC)O1
Molecular Formula
C29H50D3NO5
Molecular Weight
498.75
References & Citations
[1]Giorgia Cioccoloni, et al. Influence of fatty acid synthase inhibitor orlistat on the DNA repair enzyme O6-methylguanine-DNA methyltransferase in human normal or malignant cells in vitro. Int J Oncol. 2015 Aug;47 (2) :764-72.|[2]Zaidatul Akmal Othman, et al. Anti-Atherogenic Effects of Orlistat on Obesity-Induced Vascular Oxidative Stress Rat Model. Antioxidants (Basel) . 2021 Feb 6;10 (2) :251.|[3]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Orlistat-d3

See also: Orlistat (annotation moved to).

CAS Number1356930-46-5
PubChem CID46782633
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-5,5,5-trideuterio-2-formamido-4-methylpentanoate
Molecular FormulaC29H53NO5
Molecular Weight498.8
XLogP10
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count23
Heavy Atom Count35
Formal Charge0
Complexity579
SMILES
[2H]C([2H])([2H])C(C)C[C@@H](C(=O)O[C@@H](CCCCCCCCCCC)C[C@H]1[C@@H](C(=O)O1)CCCCCC)NC=O
InChI
InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1/i3D3/t23?,24-,25-,26-,27-
InChIKey
AHLBNYSZXLDEJQ-HDVRVJOHSA-N
Chemical Structure
2D Structure
2D structure of Orlistat-d3
CAS: 1356930-46-5
CID: 46782633
Formula: C29H53NO5
MW: 498.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.8
XLogP310
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count23
Exact Mass498.41120403
Monoisotopic Mass498.41120403
Topological Polar Surface Area81.7 Ų
Heavy Atom Count35
Formal Charge0
Complexity579
Isotope Atom Count3
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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