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Aconine

CAT: 1459-CS-BS-00020Size: 1 EachDry Ice: NoHazardous: No
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Description
Aconine is listed under Pesticide Standards and is intended for analytical research, quality control and pharmaceutical reference standard applications. The product is supplied by Clearsynth under CAT No. CS-BS-00020. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
509-20-6
Synonyms
Aconine
Molecular Formula
C 25 H 41 NO 9
Molecular Weight
499.60
Additionnal Information
Aconine is supplied with detailed characterization data compliant with regulatory guideline. Aconine can be used for analytical method development, method validation (AMV), Quality Control (QC), ANDA-related analytical work, and commercial pharmaceutical research applications.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Aconine

Aconine is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a xenobiotic, a NF-kappaB inhibitor, a plant metabolite and a human urinary metabolite. It is a diterpene alkaloid, a tertiary alcohol, a secondary alcohol, a bridged compound, a pentol, an organic heteropolycyclic compound, a polyether and a tertiary amino compound. It derives from a hydride of an aconitane.

CAS Number509-20-6
PubChem CID20054813
IUPAC Name(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
Molecular FormulaC25H41NO9
Molecular Weight499.6
XLogP-2.5
Topological Polar Surface Area141
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count35
Formal Charge0
Complexity878
SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
InChI
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChIKey
SQMGCPHFHQGPIF-JIOYIOPFSA-N
Chemical Structure
2D Structure
2D structure of Aconine
CAS: 509-20-6
CID: 20054813
Formula: C25H41NO9
MW: 499.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight499.6
XLogP3-2.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass499.27813189
Monoisotopic Mass499.27813189
Topological Polar Surface Area141 Ų
Heavy Atom Count35
Formal Charge0
Complexity878
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N0277-01Aconine
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A14697-25Aconine 25mg
A14697-10Aconine 10mg
A14697-5Aconine 5mg
A14697-1Aconine 1mg
A14697-10mM-DAconine 10mM * 1mL in DMSO

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