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Helenalin

CAT: 1596-AR-H01064-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-H01064-01Size:10 Units
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CAS Number
6754-13-8
Synonyms
(3aS,4S,4aR,7aR,8R,9aR) -4-hydroxy-4a,8-dimethyl-3-methylene-3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione; (3aS,4S,4aR,7aR,8R,9aR) -3,3a,4,4a,7a,8,9,9a-Octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-azuleno[6,5-b]furan-2,5-dione;6?,8?-Dihydroxy-4-oxo-ambrosa-2,11 (13) -dien-12-oic acid 12,8-Lactone; [3aS- (3a?,4?,4a?,7a?,8?,9a?) ]-3,3a,4,4a,7a,8,9,9a-Octahydro-4-hydroxy-4a,8-dimethyl-3-methylene-azuleno[6,5-b]furan-2,5-dione; (-) -Helenalin; Helenalin A; NSC 85236
Molecular Formula
C15H18O4
Molecular Weight
262.31
API Name
Helenalin

Chemical Information

Helenalin

Helenalin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as a metabolite, an antineoplastic agent, an anti-inflammatory agent and a plant metabolite. It is an organic heterotricyclic compound, a secondary alcohol, a gamma-lactone, a sesquiterpene lactone and a cyclic ketone.

CAS Number6754-13-8
PubChem CID23205
IUPAC Name(3aR,5R,5aR,8aR,9S,9aS)-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
Molecular FormulaC15H18O4
Molecular Weight262.30
XLogP1.4
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity506
SMILES
C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2
InChI
InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1
InChIKey
ZVLOPMNVFLSSAA-XEPQRQSNSA-N
Chemical Structure
2D Structure
2D structure of Helenalin
CAS: 6754-13-8
CID: 23205
Formula: C15H18O4
MW: 262.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.30
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass262.12050905
Monoisotopic Mass262.12050905
Topological Polar Surface Area63.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity506
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FH177939Helenalin
T27532Helenalin Acetate
GTR19230335-01Helenalin tiglate
TN7486-018-epi-Helenalin

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