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Ejaponine A

CAT: 0013-GTR19217568-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19217568-02Size:5 mg
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Description
Ejaponine A is a bioactive sesquiterpene ester isolated from Euonymus japonicus, demonstrating potent insecticidal activity against the pest Mythimna separata (LD50 89.2 μg/g) . This natural product serves as a valuable research tool for in vivo entomological studies and investigations into novel botanical insecticide leads.
CAS Number
1253119-28-6
Smiles
C (OC (C) =O) [C@@]12[C@]3 (C (OC (C) =O) [C@] ([C@] (C) (C) O3) ([C@@H] (OC (=O) C=4C=COC4) [C@@H]1OC (=O) C=5C=COC5) [H]) [C@@] (C) (O) C[C@H] (OC (C) =O) [C@@H]2OC (C) =O
Molecular Formula
C33H38O16
Molecular Weight
690.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ejaponine A
CAS Number1253119-28-6
PubChem CID168679847
IUPAC Name[(1S,2S,4S,5R,6S,7R,8R,9R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
Molecular FormulaC33H38O16
Molecular Weight690.6
XLogP1.3
Topological Polar Surface Area214
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1360
SMILES
CC(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13C([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H38O16/c1-16(34)43-15-32-25(45-18(3)36)22(44-17(2)35)12-31(7,40)33(32)26(46-19(4)37)23(30(5,6)49-33)24(47-28(38)20-8-10-41-13-20)27(32)48-29(39)21-9-11-42-14-21/h8-11,13-14,22-27,40H,12,15H2,1-7H3/t22-,23+,24+,25-,26?,27-,31-,32-,33-/m0/s1
InChIKey
HOOFPQHMNHAFGX-PZTIMCGTSA-N
Chemical Structure
2D Structure
2D structure of Ejaponine A
CAS: 1253119-28-6
CID: 168679847
Formula: C33H38O16
MW: 690.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight690.6
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass690.21598512
Monoisotopic Mass690.21598512
Topological Polar Surface Area214 Ų
Heavy Atom Count49
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T82487-01Ejaponine A

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