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Columbianadin 1mg

CAT: 0628-A14763-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A14763-1Size:1 mg
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CAS Number
5058-13-9

Chemical Information

Columbianadin

Columbianadin is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an antineoplastic agent, a hepatoprotective agent, an anti-inflammatory agent, an apoptosis inducer, a plant metabolite and a rat metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It is functionally related to an angelic acid.

CAS Number5058-13-9
PubChem CID6436246
IUPAC Name2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
Molecular FormulaC19H20O5
Molecular Weight328.4
XLogP3.7
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity589
SMILES
C/C=C(/C)\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
InChI
InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
InChIKey
JRIBPWOXWIRQOQ-GHAIFCDISA-N
Chemical Structure
2D Structure
2D structure of Columbianadin
CAS: 5058-13-9
CID: 6436246
Formula: C19H20O5
MW: 328.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight328.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass328.13107373
Monoisotopic Mass328.13107373
Topological Polar Surface Area61.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-N0362RColumbianadin (Standard)

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