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Cephaeline hydrochloride

CAT: 0931-T3S1852-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T3S1852-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3738-70-3
Target
Influenza Virus, Anti-infection, Virus Protease
Related Pathways
Microbiology/Virology
Purity
0.9999
Bioactivity
Cephaeline hydrochloride, a phenolic alkaloid found in Indian Ipecac, effectively inhibits the infection of viruses ZIKV and EBOV.
Smiles
C([C@H]1C[C@]2(C=3C(=CC(OC)=C(OC)C3)CCN2C[C@@H]1CC)[H])[C@@H]4C=5C(=CC(O)=C(OC)C5)CCN4.Cl
Molecular Formula
C28H39ClN2O4
Molecular Weight
503.07
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Cephaeline hydrochloride

See also: Cephaeline (annotation moved to); Cephaeline Dihydrochloride (annotation moved to).

CAS Number3738-70-3
PubChem CID23616886
IUPAC Name(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol;hydrochloride
Molecular FormulaC28H39ClN2O4
Molecular Weight503.1
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity664
SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)O)OC)OC)OC.Cl
InChI
InChI=1S/C28H38N2O4.ClH/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3;1H/t17-,20-,23+,24-;/m0./s1
InChIKey
NWYUGUJIBCMDEB-QJAXAJGISA-N
Chemical Structure
2D Structure
2D structure of Cephaeline hydrochloride
CAS: 3738-70-3
CID: 23616886
Formula: C28H39ClN2O4
MW: 503.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass502.2598354
Monoisotopic Mass502.2598354
Topological Polar Surface Area63.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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