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Aleoe-emodin triacetate

CAT: 0804-HY-W353602-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W353602-01Size:5 mg
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Description
Aleoe-emodin triacetate is an Anthraquinone derivative, and can be isolated from leaves of Kniphofia foliosa[1].
CAS Number
25395-11-3
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Derivative
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/aleoe-emodin-triacetate.html
Smiles
CC(=O)OCC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C=CC=C3OC(=O)C)C2=O
Molecular Formula
C21H16O8
Molecular Weight
396.35
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Berhanu E, et al. Aloe-Emodin Acetate, an Anthraquinone Derivative from Leaves of Kniphofia foliosa. Planta Med. 1984 Dec;50 (6) :523-4.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Triacetyl Aloe-emodin (Impurity A)
CAS Number25395-11-3
PubChem CID4427958
IUPAC Name(4,5-diacetyloxy-9,10-dioxoanthracen-2-yl)methyl acetate
Molecular FormulaC21H16O8
Molecular Weight396.3
XLogP2.1
Topological Polar Surface Area113
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity713
SMILES
CC(=O)OCC1=CC2=C(C(=C1)OC(=O)C)C(=O)C3=C(C2=O)C=CC=C3OC(=O)C
InChI
InChI=1S/C21H16O8/c1-10(22)27-9-13-7-15-19(17(8-13)29-12(3)24)21(26)18-14(20(15)25)5-4-6-16(18)28-11(2)23/h4-8H,9H2,1-3H3
InChIKey
XWXLCJZCCDHZGN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Triacetyl Aloe-emodin (Impurity A)
CAS: 25395-11-3
CID: 4427958
Formula: C21H16O8
MW: 396.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.3
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass396.08451746
Monoisotopic Mass396.08451746
Topological Polar Surface Area113 Ų
Heavy Atom Count29
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TN8032-01Aleoe-emodin triacetate
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