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8beta-Methoxyatractylenolide I

CAT: 0013-GTR19182192Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182192Size:5 mg
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Description
8beta-Methoxyatractylenolide I is a bioactive sesquiterpene lactone isolated from Atractylodes macrocephala. It is utilized in research for its anti-inflammatory and anti-cancer properties, as demonstrated in various in vitro cellular studies.
CAS Number
193694-24-5
Smiles
CO[C@]12C[C@@]3 (C) CCCC (=C) [C@@H]3CC1=C (C) C (=O) O2
Molecular Formula
C16H22O3
Molecular Weight
262.34
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8beta-Methoxyatractylenolide I
CAS Number193694-24-5
PubChem CID92466181
IUPAC Name(4aS,8aR,9aS)-9a-methoxy-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one
Molecular FormulaC16H22O3
Molecular Weight262.34
XLogP2.6
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity490
SMILES
CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)OC)C
InChI
InChI=1S/C16H22O3/c1-10-6-5-7-15(3)9-16(18-4)13(8-12(10)15)11(2)14(17)19-16/h12H,1,5-9H2,2-4H3/t12-,15+,16-/m0/s1
InChIKey
JYNGEEVMOBHTOS-MAZHCROVSA-N
Chemical Structure
2D Structure
2D structure of 8beta-Methoxyatractylenolide I
CAS: 193694-24-5
CID: 92466181
Formula: C16H22O3
MW: 262.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.34
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass262.15689456
Monoisotopic Mass262.15689456
Topological Polar Surface Area35.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity490
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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