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Koumine N-oxide

CAT: 0804-HY-N3416-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N3416-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Koumine N-oxide is an alkaloid compound isolated from the herb Gelsemium elegans[1].
CAS Number
113900-75-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/koumine-n-oxide.html
Solubility
10 mM in DMSO
Smiles
C=CC12C34C(C5CC1C(CO5)C([N+](C)([O-])C2)C4)=NC6=CC=CC=C36
Molecular Formula
C20H22N2O2
Molecular Weight
322.40
References & Citations
[1]Dhavadee Ponglux, et al. Studies on the indole alkaloids of gelsem1um elegans (thailand) : structure elucidation and proposal of biogenetic route.Tetrahedron Volume 44, Issue 16, 1988, Pages 5075-5094.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Koumine N-oxide
CAS Number113900-75-7
PubChem CID5318847
IUPAC Name15-ethenyl-13-methyl-13-oxido-19-oxa-3-aza-13-azoniahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene
Molecular FormulaC20H22N2O2
Molecular Weight322.4
XLogP1.9
Topological Polar Surface Area39.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity662
SMILES
C[N+]1(CC2(C3CC4C5=NC6=CC=CC=C6C52CC1C3CO4)C=C)[O-]
InChI
InChI=1S/C20H22N2O2/c1-3-19-11-22(2,23)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-24-17/h3-7,12,14,16-17H,1,8-11H2,2H3
InChIKey
OISZCFMVBRTVHR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Koumine N-oxide
CAS: 113900-75-7
CID: 5318847
Formula: C20H22N2O2
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass322.168127949
Monoisotopic Mass322.168127949
Topological Polar Surface Area39.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity662
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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