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Yunaconitine 25mg

CAT: 0628-A14682-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A14682-25Size:25 mg
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CAS Number
70578-24-4

Chemical Information

Yunaconitine

Yunaconitine is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as an antifeedant, a xenobiotic, a phytotoxin, a plant metabolite and a human urinary metabolite. It is a diterpene alkaloid, a tertiary alcohol, an aromatic ether, a secondary alcohol, a bridged compound, a benzoate ester, an organic heteropolycyclic compound, a polyether, an acetate ester and a tertiary amino compound. It derives from a hydride of an aconitane.

CAS Number70578-24-4
PubChem CID6918110
IUPAC Name[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Molecular FormulaC35H49NO11
Molecular Weight659.8
XLogP1.2
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity1230
SMILES
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)O)COC
InChI
InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
InChIKey
LLEMSCWAKNQHHA-SQJQOUDQSA-N
Chemical Structure
2D Structure
2D structure of Yunaconitine
CAS: 70578-24-4
CID: 6918110
Formula: C35H49NO11
MW: 659.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight659.8
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count12
Exact Mass659.33056138
Monoisotopic Mass659.33056138
Topological Polar Surface Area142 Ų
Heavy Atom Count47
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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