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Esterbut-6

CAT: 0013-GTR19199249-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199249-02Size:50 mg
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Description
Esterbut-6 is a small molecule that functions as a potent inhibitor of tumor cell proliferation in vivo by stabilizing butyric acid. It is utilized in oncology research to study histone deacetylase (HDAC) inhibition and its effects on cell differentiation and apoptosis in both in vitro and in vivo models.
CAS Number
125161-48-0
Smiles
O[C@@H]1[C@@]2 ([C@] (O[C@@]1 ([C@@H] (COC (CCC) =O) O) [H]) (OC (C) (C) O2) [H]) [H]
Molecular Formula
C13H22O7
Molecular Weight
290.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Esterbut-6

stabilizes butyric acid as a potent inhibitor of tumor cell proliferation in vivo; RN given refers to (alpha-D-isomer); RN for cpd without isomeric designation not avail 7/91

CAS Number125161-48-0
PubChem CID130382
IUPAC Name[(2R)-2-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl] butanoate
Molecular FormulaC13H22O7
Molecular Weight290.31
XLogP0.4
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity357
SMILES
CCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)O)O
InChI
InChI=1S/C13H22O7/c1-4-5-8(15)17-6-7(14)10-9(16)11-12(18-10)20-13(2,3)19-11/h7,9-12,14,16H,4-6H2,1-3H3/t7-,9+,10-,11-,12-/m1/s1
InChIKey
JFNYWUOXVCFHHV-AWHZUTQYSA-N
Chemical Structure
2D Structure
2D structure of Esterbut-6
CAS: 125161-48-0
CID: 130382
Formula: C13H22O7
MW: 290.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight290.31
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass290.13655304
Monoisotopic Mass290.13655304
Topological Polar Surface Area94.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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