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Antiviral agent 46

CAT: 0931-T84639-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T84639-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
877660-90-7
Target
SARS-CoV, Others, Angiotensin-converting Enzyme (ACE)
Related Pathways
Microbiology/Virology, Others, Metabolism
Bioactivity
Antiviral agent 46, also known as compound 4, is a cannabidiol (CBD) derivative exhibiting anti-SARS-CoV-2 activity (IC50: 1.90 μM) and ACE2 inhibition (IC50: 1.37 μM) [1].
Smiles
C(C)(C)[C@H]1[C@@H](C=C(C)CC1)C2=C(O)C=C(CCCCC)C=C2O
Molecular Formula
C21H32O2
Molecular Weight
316.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol

8,9-dihydrocannabidiol has been reported in Cannabis sativa with data available.

CAS Number877660-90-7
PubChem CID11716677
IUPAC Name2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Molecular FormulaC21H32O2
Molecular Weight316.5
XLogP6.6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity375
SMILES
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(C)C)C)O
InChI
InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-14,17-18,22-23H,5-10H2,1-4H3/t17-,18+/m0/s1
InChIKey
PCXRACLQFPRCBB-ZWKOTPCHSA-N
Chemical Structure
2D Structure
2D structure of 2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol
CAS: 877660-90-7
CID: 11716677
Formula: C21H32O2
MW: 316.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.5
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass316.240230259
Monoisotopic Mass316.240230259
Topological Polar Surface Area40.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity375
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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