Products for Research Use Only
RegisterLogin

Aconine

CAT: 0127-BUP08690-03Size: 10 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0127-BUP08690-03Size:10 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
509-20-6
Synonyms
Jesaconine
Purity
=98%
Smiles
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)C4C1C3([C@@H]1C[C@@]3(O)[C@H](O)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC

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
CS-BS-00020Aconine
A14697-50Aconine 50mg
A14697-25Aconine 25mg
A14697-10Aconine 10mg
A14697-5Aconine 5mg
A14697-1Aconine 1mg
A14697-10mM-DAconine 10mM * 1mL in DMSO

Popular Products