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Petasin

CAT: 1596-AR-P01529-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P01529-06Size:250 Units
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CAS Number
26577-85-5
Synonyms
(Z) - (1R,2R,7S,8aR) -1,8a-dimethyl-6-oxo-7- (prop-1-en-2-yl) -1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl 2-methylbut-2-enoate
Molecular Formula
C20H28O3
Molecular Weight
316.44
API Name
Petasin

Chemical Information

(+)-Petasin

Petasin is an enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol. It has a role as a vasodilator agent, an anti-allergic agent, a plant metabolite and an EC 2.7.11.31 {[hydroxymethylglutaryl-CoA reductase (NADPH)] kinase} activator. It is a sesquiterpenoid, an alicyclic ketone, an enone and an enoate ester. It is functionally related to an angelic acid.

CAS Number26577-85-5
PubChem CID5281526
IUPAC Name[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
Molecular FormulaC20H28O3
Molecular Weight316.4
XLogP4.6
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count23
Formal Charge0
Complexity596
SMILES
C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@@H](C[C@@]2([C@H]1C)C)C(=C)C
InChI
InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16-,18+,20+/m0/s1
InChIKey
ISTBXSFGFOYLTM-NZEDGPFZSA-N
Chemical Structure
2D Structure
2D structure of (+)-Petasin
CAS: 26577-85-5
CID: 5281526
Formula: C20H28O3
MW: 316.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.4
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass316.20384475
Monoisotopic Mass316.20384475
Topological Polar Surface Area43.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity596
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
XP173205Petasin
S213005S-Petasin

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