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6-epiforesticine

CAT: 0013-GTR19266028-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266028-01Size:1 mg
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Description
6-epiforesticine is an alkaloid discovered in Aconitum handelianum that exhibits chelating activity toward ferrous ions (Fe2+) (IC50 = 5.04 mg/L) and possesses potential antioxidant effects.
CAS Number
321338-28-7
Field of Research
Metabolism Research
Smiles
O (C) [C@@H]1[C@@]23[C@]4 ([C@] (COC) (CN (CC) [C@@]2 ([C@] ([C@@H]4O) ([C@]5 (O) [C@@]6 ([C@]3 (C[C@@] ([C@@H]6O) ([C@@H] (OC) C5) [H]) [H]) [H]) [H]) [H]) CC1) [H]
Molecular Formula
C24H39NO6
Molecular Weight
437.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol

6-Epiforesticine has been reported in Aconitum liljestrandii with data available.

CAS Number321338-28-7
PubChem CID101228826
IUPAC Name(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
Molecular FormulaC24H39NO6
Molecular Weight437.6
XLogP-0.1
Topological Polar Surface Area91.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity752
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)COC
InChI
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1
InChIKey
AUFPYCWNRDFSAE-SMCICNQZSA-N
Chemical Structure
2D Structure
2D structure of (1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
CAS: 321338-28-7
CID: 101228826
Formula: C24H39NO6
MW: 437.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.6
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass437.27773796
Monoisotopic Mass437.27773796
Topological Polar Surface Area91.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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