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AtPCO4-IN-1

CAT: 0931-T82943-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T82943-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
316134-38-0
Target
Others
Related Pathways
Others
Bioactivity
AtPCO4-IN-1 is a selective AtPCO4 inhibitor with an IC50 value of 264.4 μM [1].
Smiles
O=C1C(=C(O)CC(C)(C)C1)C(C2=CC=C(O)C(OC)=C2)C3C(=O)CC(C)(C)CC3=O
Molecular Formula
C24H30O6
Molecular Weight
414.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)-(4-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CAS Number316134-38-0
PubChem CID348035
IUPAC Name2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(4-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
Molecular FormulaC24H30O6
Molecular Weight414.5
XLogP2.8
Topological Polar Surface Area97.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity648
SMILES
CC1(CC(=O)C(C(=O)C1)C(C2C(=O)CC(CC2=O)(C)C)C3=CC(=C(C=C3)O)OC)C
InChI
InChI=1S/C24H30O6/c1-23(2)9-15(26)21(16(27)10-23)20(13-6-7-14(25)19(8-13)30-5)22-17(28)11-24(3,4)12-18(22)29/h6-8,20-22,25H,9-12H2,1-5H3
InChIKey
LSKSXWZFRKMWNC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)-(4-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CAS: 316134-38-0
CID: 348035
Formula: C24H30O6
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass414.20423867
Monoisotopic Mass414.20423867
Topological Polar Surface Area97.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity648
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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