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TBE-31

CAT: 0931-T28929-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T28929-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
936475-62-6
Target
Others, Nrf2
Related Pathways
Immunology/Inflammation, Others
Bioactivity
TBE-31 is a highly potent activator of Nrf2, a liver carcinogenesis blocker and a potent phase 2 cytoprotective pathway inducer.
Smiles
C(#C)[C@]12C([C@]3(C)[C@@](CC1)(C(C)(C)C(=O)C(C#N)=C3)[H])=CC(=O)C(C#N)=C2
Molecular Formula
C21H18N2O2
Molecular Weight
330.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CAS Number936475-62-6
PubChem CID16202704
IUPAC Name(4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
Molecular FormulaC21H18N2O2
Molecular Weight330.4
XLogP3.2
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity963
SMILES
C[C@]12C=C(C(=O)C([C@@H]1CC[C@@]3(C2=CC(=O)C(=C3)C#N)C#C)(C)C)C#N
InChI
InChI=1S/C21H18N2O2/c1-5-21-7-6-16-19(2,3)18(25)14(12-23)9-20(16,4)17(21)8-15(24)13(10-21)11-22/h1,8-10,16H,6-7H2,2-4H3/t16-,20-,21-/m0/s1
InChIKey
ISZIRXMFUSQQOS-NDXORKPFSA-N
Chemical Structure
2D Structure
2D structure of (4bS,8aR,10aS)-10a-ethynyl-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2,6-dicarbonitrile
CAS: 936475-62-6
CID: 16202704
Formula: C21H18N2O2
MW: 330.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass330.136827821
Monoisotopic Mass330.136827821
Topological Polar Surface Area81.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity963
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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