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Acetylshikonin

CAT: 0607-BA1244-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1244-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
24502-78-1
Form
A solid
Molecular Formula
C18H18O6
Molecular Weight
330.33
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Acetylshikonin

(R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl acetate has been reported in Echium italicum, Onosma paniculata, and other organisms with data available.

CAS Number24502-78-1
PubChem CID479501
IUPAC Name[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] acetate
Molecular FormulaC18H18O6
Molecular Weight330.3
XLogP3.5
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity599
SMILES
CC(=CC[C@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)C)C
InChI
InChI=1S/C18H18O6/c1-9(2)4-7-15(24-10(3)19)11-8-14(22)16-12(20)5-6-13(21)17(16)18(11)23/h4-6,8,15,20-21H,7H2,1-3H3/t15-/m1/s1
InChIKey
WNFXUXZJJKTDOZ-OAHLLOKOSA-N
Chemical Structure
2D Structure
2D structure of Acetylshikonin
CAS: 24502-78-1
CID: 479501
Formula: C18H18O6
MW: 330.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.3
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass330.11033829
Monoisotopic Mass330.11033829
Topological Polar Surface Area101 Ų
Heavy Atom Count24
Formal Charge0
Complexity599
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
CS-BS-00019Acetylshikonin
HY-N2181ADL-Acetylshikonin
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