(8-Methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate
Basic information
- CAS
23758-16-9- Standard SMILES
C=C1C(=O)OC2CC3(C)OC3CC(OC(C)=O)C3=CC(OC3=O)C12- InChIKey
SLIMCFUYVZKJTC-UHFFFAOYSA-N- Molecular formula
- C17H18O7
- Average molar mass
- 334.3 g/mol
- Monoisotopic mass
- 334.10525291
Names & identifiers
- Preferred name
- (8-Methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate
- IUPAC
- (8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate
- English name
- scandenolide
- Molecular formula
- C17H18O7
- Molecular weight
- 334.32
Names & synonyms
(8-Methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetateorb1681332DTXSID50946540YAA75816NSC145911TN5396AKOS040762627NSC 145911NSC-14591110a-Methyl-3-methylidene-2,6-dioxodecahydro-6H-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-8-yl acetate5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5,9(7H)-dione, 3-(acetyloxy)-1a,2,3,7a,8,10a,11,11a-octahydro-11a-methyl-8-methylene-, (1aS-(1aR*,3R*,7S*,7aS*,10aR*,11aR*))-scandenolide
Show more names
(1aS,3S,7R,7aR,10aS,11aS)-3-Acetoxy-1a,2,3,7a,8,10a,11,11a-octahydro-11a-methyl-8-methylene-5H-7,4-methenofuro[3,2-c]oxireno[f]oxacycloundecin-5,9(7H)-dione5H-7,4-Methenofuro[3,2-c]oxireno[f]oxacycloundecin-5,9(7H)-dione, 3-(acetyloxy)-1a,2,3,7a,8,10a,11,11a-octahydro-11a-methyl-8-methylene-, (1aS,3S,7R,7aR,10aS,11aS)- (9CI)
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 693
Physicochemical properties
- Boiling point
- 584.4 · 584.4±50.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
Chemistry & industry
Applications
UsesScandenolide is a sesquiterpene lactone that can be found in Philippines medicinal plant Mikania cordata. Scandenolide inhibits leukotriene and platelet activating factor synthesis in leukocytes[1][2].
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Compound notes
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