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Shionone

CAT: 1407-AB1832Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB1832Size:20 mg
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CAS Number
10376-48-4
Purity
98% (HPLC)
Molecular Formula
C30H50O
Molecular Weight
426.729

Chemical Information

Shionone

Shionone is a tetracyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 4bbeta, 6aalpha, 8beta, 10abeta and 12a positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with an oxo group at position 2. It is a tetracyclic triterpenoid and a cyclic terpene ketone.

CAS Number10376-48-4
PubChem CID12315507
IUPAC Name(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
Molecular FormulaC30H50O
Molecular Weight426.7
XLogP10
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity760
SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C
InChI
InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1
InChIKey
HXPXUNQUXCHJLL-LZQQOHPBSA-N
Chemical Structure
2D Structure
2D structure of Shionone
CAS: 10376-48-4
CID: 12315507
Formula: C30H50O
MW: 426.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
XLogP310
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass426.386166214
Monoisotopic Mass426.386166214
Topological Polar Surface Area17.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity760
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3840644-01Shionone
371969Shionone discontinued
A14842-50Shionone 50mg
HY-N0829RShionone (Standard)
A14842-25Shionone 25mg
A14842-10Shionone 10mg
A14842-5Shionone 5mg

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