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Cyclandelate

CAT: 1568-C09996-50mgSize: 50 mgDry Ice: YesHazardous: No
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CAT#:1568-C09996-50mgSize:50 mg
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CAS Number
456-59-7
Synonyms
BS 572,3,5,5-Trimethylcyclohexyl mandelate
Target
Transferase
Applications
Metabolism
Smiles
CC1CC (CC (C1) (C) C) OC (=O) C (C2=CC=CC=C2) O
Molecular Formula
C17H24O3
Additionnal Information
Cyclandelate (BS 572,3,5,5-Trimethylcyclohexyl mandelate) is an effective inhibitor of rat hepatic acycloenzyme A: cholesterol acyltransferase (ACAT) with IC50 of 80 μM.
Storage Conditions
2 years -80 in solvent

Chemical Information

Cyclandelate

Cyclandelate is the ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels. It has a role as a vasodilator agent. It is a carboxylic ester and a secondary alcohol. It is functionally related to a mandelic acid and a 3,3,5-trimethylcyclohexanol.

CAS Number456-59-7
PubChem CID2893
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-phenylacetate
Molecular FormulaC17H24O3
Molecular Weight276.4
XLogP4.2
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity331
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O
InChI
InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChIKey
WZHCOOQXZCIUNC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Cyclandelate
CAS: 456-59-7
CID: 2893
Formula: C17H24O3
MW: 276.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.4
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass276.17254462
Monoisotopic Mass276.17254462
Topological Polar Surface Area46.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity331
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
S4189-1gCyclandelate
HY-U00147Nicotinoyl cyclandelate
A16471-100Cyclandelate 100mg
C987625Cyclandelate (>85%)
RM-C400005-01Cyclandelate Impurity 5
HY-B1170R-01Cyclandelate (Standard)
A16471-500Cyclandelate 500mg
RM-C400003-01Cyclandelate Impurity 3
RM-C400004-01Cyclandelate Impurity 4
RM-C400002-01Cyclandelate Impurity 2

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