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Cephaeline dihydrochloride

CAT: 1568-C14711-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C14711-5mgSize:5 mg
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CAS Number
5853-29-2
Synonyms
(-) -Cephaeline dihydrochloride; NSC 32944
Target
Others
Applications
Others
Smiles
Cl[H].CC[C@@H] (CN1CC2) [C@H] (C[C@@]1 ([H]) C3=C2C=C (OC) C (OC) =C3) C[C@]4 ([H]) C5=CC (OC) =C (O) C=C5CCN4.Cl[H]
Molecular Formula
C28H40Cl2N2O4
Additionnal Information
Cephaeline dihydrochloride acts as a selective CYP2D6 inhibitor, exhibiting an IC50 value of 121 μM.

Chemical Information

Cephaeline Dihydrochloride
CAS Number5853-29-2
PubChem CID23615629
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;dihydrochloride
Molecular FormulaC28H40Cl2N2O4
Molecular Weight539.5
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count36
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.Cl
InChI
InChI=1S/C28H38N2O4.2ClH/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;2*1H/t17-,20-,23+,24-;;/m0../s1
InChIKey
YAOHSWWVTZSRQM-JBKGYMEJSA-N
Chemical Structure
2D Structure
2D structure of Cephaeline Dihydrochloride
CAS: 5853-29-2
CID: 23615629
Formula: C28H40Cl2N2O4
MW: 539.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass538.2365131
Monoisotopic Mass538.2365131
Topological Polar Surface Area63.2 Ų
Heavy Atom Count36
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 Count3
Compound Is CanonicalizedYes

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Alternative Products

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TQ0109-01Cephaeline dihydrochloride
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