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Eupatolide

CAT: 0127-BUP22054Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22054Size:1 mg
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CAS Number
6750-25-0
MDL Number
MFCD31746806
Smiles
C=C1[C@]2([C@](OC1=O)(/C=C(C)/CC/C=C(C)/C[C@H]2O)[H])[H]

Chemical Information

Eupatolide

Eupatolide is a germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a homoallylic alcohol, a secondary alcohol, a gamma-lactone and a germacranolide.

CAS Number6750-25-0
PubChem CID5281460
IUPAC Name(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Molecular FormulaC15H20O3
Molecular Weight248.32
XLogP1.1
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity431
SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
InChIKey
PDEJECFRCJOMEN-OURLZOILSA-N
Chemical Structure
2D Structure
2D structure of Eupatolide
CAS: 6750-25-0
CID: 5281460
Formula: C15H20O3
MW: 248.32
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight248.32
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass248.14124450
Monoisotopic Mass248.14124450
Topological Polar Surface Area46.5 Ų
Heavy Atom Count18
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N8394Eupatolide

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