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2alpha-Hydroxyeupatolide 8-O-angelate

CAT: 0013-GTR19182553Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182553Size:5 mg
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Description
2alpha-Hydroxyeupatolide 8-O-angelate is a sesquiterpene lactone isolated from Eupatorium chinense var. tozanense. Research indicates it exhibits anti-inflammatory and cytotoxic activities in vitro, making it a compound of interest for pharmacological studies.
CAS Number
72229-39-1
Smiles
C\C=C (\C) C (=O) O[C@@H]1C\C (C) =C\[C@@H] (O) C\C (C) =C\[C@H]2OC (=O) C (=C) [C@H]12
Molecular Formula
C20H26O5
Molecular Weight
346.423
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2alpha-Hydroxyeupatolide 8-O-angelate
CAS Number72229-39-1
PubChem CID13994645
IUPAC Name[(3aR,4R,6E,8S,10E,11aR)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
Molecular FormulaC20H26O5
Molecular Weight346.4
XLogP2.5
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity668
SMILES
C/C=C(/C)\C(=O)O[C@@H]1C/C(=C/[C@H](C/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
InChI
InChI=1S/C20H26O5/c1-6-13(4)19(22)24-16-9-11(2)7-15(21)8-12(3)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-10+,13-6-/t15-,16-,17-,18-/m1/s1
InChIKey
ZYKRXWIPMUJNME-OLQIGLHESA-N
Chemical Structure
2D Structure
2D structure of 2alpha-Hydroxyeupatolide 8-O-angelate
CAS: 72229-39-1
CID: 13994645
Formula: C20H26O5
MW: 346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.4
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass346.17802393
Monoisotopic Mass346.17802393
Topological Polar Surface Area72.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity668
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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