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SARS-CoV-2-IN-66

CAT: 0013-GTR19219260-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219260-01Size:5 mg
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Description
SARS-CoV-2-IN-66 (1) is a vitamin K-derived small molecule inhibitor of SARS-CoV-2. It demonstrates antiviral activity with an EC50 of 70.8 μM in VeroE6/TMPRSS2 cell-based assays, supporting its use in coronavirus research for in vitro pharmacological studies.
CAS Number
1807620-38-7
Field of Research
Infectious Disease & Virology
Smiles
O=C1C=2C (C (=O) C (C) =C1C/C=C (/CC/C=C (/CC3=CC (C) =CC=C3) \C) \C) =CC=CC2
Molecular Formula
C28H30O2
Molecular Weight
398.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

SARS-CoV-2-IN-66
CAS Number1807620-38-7
PubChem CID102313190
IUPAC Name2-[(2E,6E)-3,7-dimethyl-8-(3-methylphenyl)octa-2,6-dienyl]-3-methylnaphthalene-1,4-dione
Molecular FormulaC28H30O2
Molecular Weight398.5
XLogP7.5
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity736
SMILES
CC1=CC(=CC=C1)C/C(=C/CC/C(=C/CC2=C(C(=O)C3=CC=CC=C3C2=O)C)/C)/C
InChI
InChI=1S/C28H30O2/c1-19(9-7-10-20(2)17-23-12-8-11-21(3)18-23)15-16-24-22(4)27(29)25-13-5-6-14-26(25)28(24)30/h5-6,8,10-15,18H,7,9,16-17H2,1-4H3/b19-15+,20-10+
InChIKey
XNNZXALDRUZMCU-VRGWLGSASA-N
Chemical Structure
2D Structure
2D structure of SARS-CoV-2-IN-66
CAS: 1807620-38-7
CID: 102313190
Formula: C28H30O2
MW: 398.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.5
XLogP37.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass398.224580195
Monoisotopic Mass398.224580195
Topological Polar Surface Area34.1 Ų
Heavy Atom Count30
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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