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Dimethylacrylshikonin

CAT: 1410-M18302-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:1410-M18302-01Size:2 mg
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Description
Dimethylacrylshikonin is a promising agent for developing an improved strategy for radiotherapy against tumors.
CAS Number
24502-79-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
370.4
Molecular Formula
C21H22O6
Notes
Research use only, not for human use.
Receptor
ERK

Chemical Information

beta,beta-Dimethylacrylshikonin

Beta,beta-Dimethylacrylshikonin is a hydroxy-1,4-naphthoquinone.

CAS Number24502-79-2
PubChem CID479499
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] 3-methylbut-2-enoate
Molecular FormulaC21H22O6
Molecular Weight370.4
XLogP5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity706
SMILES
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C=C(C)C)C
InChI
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m1/s1
InChIKey
BATBOVZTQBLKIL-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of beta,beta-Dimethylacrylshikonin
CAS: 24502-79-2
CID: 479499
Formula: C21H22O6
MW: 370.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight370.4
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass370.14163842
Monoisotopic Mass370.14163842
Topological Polar Surface Area101 Ų
Heavy Atom Count27
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5750373Dimethylacrylshikonin
T3S2344-01β, β-Dimethylacrylshikonin
BUP00033-01SS, ß-Dimethylacrylshikonin
MBS5750671beta, beta-dimethylacrylshikonin
300008Beta, beta-Dimethylacrylshikonin (Beta, beta-DimethylacrylAlkannin)

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