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Carboxylesterase-IN-5

CAT: 0013-GTR19264474-01Size: 50 mgDry Ice: NoHazardous: No
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Description
Carboxylesterase-IN-5 (Compound 2e) is an irreversible competitive inhibitor of carboxylesterase (CES) with an IC50 of 21.7 nM for porcine liver CES. It is applicable in studies related to hypocholesterolemia.
CAS Number
648894-93-3
Field of Research
Metabolism Research
Smiles
O=C1C=C (OC2=CC (OP (=O) (OCC) OCC) =CC (OP (=O) (OCC) OCC) =C12) C=3C=CC=CC3
Molecular Formula
C23H28O10P2
Molecular Weight
526.41
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(5-Diethoxyphosphoryloxy-4-oxo-2-phenylchromen-7-yl) diethyl phosphate
CAS Number648894-93-3
PubChem CID10007077
IUPAC Name(5-diethoxyphosphoryloxy-4-oxo-2-phenylchromen-7-yl) diethyl phosphate
Molecular FormulaC23H28O10P2
Molecular Weight526.4
XLogP2.5
Topological Polar Surface Area116
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count35
Formal Charge0
Complexity805
SMILES
CCOP(=O)(OCC)OC1=CC2=C(C(=C1)OP(=O)(OCC)OCC)C(=O)C=C(O2)C3=CC=CC=C3
InChI
InChI=1S/C23H28O10P2/c1-5-27-34(25,28-6-2)32-18-14-21-23(22(15-18)33-35(26,29-7-3)30-8-4)19(24)16-20(31-21)17-12-10-9-11-13-17/h9-16H,5-8H2,1-4H3
InChIKey
UCWVTZYWGSUAET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (5-Diethoxyphosphoryloxy-4-oxo-2-phenylchromen-7-yl) diethyl phosphate
CAS: 648894-93-3
CID: 10007077
Formula: C23H28O10P2
MW: 526.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight526.4
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass526.11577108
Monoisotopic Mass526.11577108
Topological Polar Surface Area116 Ų
Heavy Atom Count35
Formal Charge0
Complexity805
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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