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Eupatolide

CAT: 0926-FE180700-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FE180700-01Size:1 mg
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CAS Number
6750-25-0
Smiles
CC1=CC2C (C (CC (=CCC1) C) O) C (=C) C (=O) O2
Molecular Formula
C15H20O3
Molecular Weight
248.32 g/mol
Controlled
No

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
Loading 3D structure...
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

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