Paeonolide

CAT: 0013-GTR19167794-03Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No

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CAT#:0013-GTR19167794-03Size:1 ml x 10 mM (in DMSO)

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Description

Paeonolide

CAS Number

72520-92-4

Product Name Alternative

Inhibitor, Paeonolide, inhibit

Purity

≥95% (May vary between batches)

Solubility

Ethanol:Soluble;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (4.34 mM) ; DMSO:50 mg/mL (108.59 mM) ; Pyridine, Methanol, etc.:Soluble

Smiles

COc1ccc (C (C) =O) c (O[C@@H]2O[C@H] (CO[C@@H]3OC[C@H] (O) [C@H] (O) [C@H]3O) [C@@H] (O) [C@H] (O) [C@H]2O) c1

Molecular Formula

C20H28O12

Molecular Weight

460.43

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Paeonolide

Paeonolide is a glycoside.

CAS Number	72520-92-4
PubChem CID	442923
IUPAC Name	1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
Molecular Formula	C20H28O12
Molecular Weight	460.4
XLogP	-2.7
Topological Polar Surface Area	185
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	619

SMILES

CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O

InChI

InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1

InChIKey

IDZZECHGWAZTIB-NYBIBFQCSA-N

Chemical Structure

2D Structure

CAS: 72520-92-4

CID: 442923

Formula: C20H28O12

MW: 460.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	460.4
XLogP3	-2.7
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	460.15807632
Monoisotopic Mass	460.15807632
Topological Polar Surface Area	185 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	619
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
GTR19211893-01	Paeonoside

Alternative Products

Catalog	Name
XCA52092-01	Paeonolide
HY-N2156R	Paeonolide (Standard)
371789	Paeonolide discontinued

Paeonolide

Chemical Information

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