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4,5-Dioxodehydroasimilobine

CAT: 0013-GTR19229480-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229480-02Size:5 mg
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Description
4,5-Dioxodehydroasimilobine is a small molecule alkaloid used in life science research. It serves as a valuable tool compound for in vitro studies investigating biological pathways and potential pharmacological activities, based on scientific literature.
CAS Number
82644-81-3
Smiles
O=C1NC2=CC=3C=CC=CC3C=4C (OC) =C (O) C=C (C1=O) C24
Molecular Formula
C17H11NO4
Molecular Weight
293.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4,5-Dioxodehydroasimilobine

Noraristolodione has been reported in Aristolochia triangularis, Aristolochia mollissima, and other organisms with data available.

CAS Number82644-81-3
PubChem CID10108434
IUPAC Name15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Molecular FormulaC17H11NO4
Molecular Weight293.27
XLogP2.8
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity493
SMILES
COC1=C(C=C2C3=C1C4=CC=CC=C4C=C3NC(=O)C2=O)O
InChI
InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21)
InChIKey
FPIKZASYTJSPJN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dioxodehydroasimilobine
CAS: 82644-81-3
CID: 10108434
Formula: C17H11NO4
MW: 293.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight293.27
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass293.06880783
Monoisotopic Mass293.06880783
Topological Polar Surface Area75.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity493
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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