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(E) - (-) -Aspongopusamide B

CAT: 0931-T83545-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T83545-02Size:50 mg
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CAS Number
1632326-65-8
Bioactivity
(E) - (-) -Aspongopusamide B (Compound 9) is a natural product isolated from the insect Aspongopus chinensis [1].
Smiles
N(C(C)=O)[C@@H]1[C@H](OC=2C(O1)=CC(/C=C/NC(C)=O)=CC2)C3=CC(O)=C(O)C=C3
Molecular Formula
C20H20N2O6
Molecular Weight
384.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(E)-(-)-Aspongopusamide B
CAS Number1632326-65-8
PubChem CID168451404
IUPAC NameN-[(E)-2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]acetamide
Molecular FormulaC20H20N2O6
Molecular Weight384.4
XLogP1.5
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity597
SMILES
CC(=O)N/C=C/C1=CC2=C(C=C1)O[C@@H]([C@H](O2)NC(=O)C)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C20H20N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)28-20(22-12(2)24)19(27-17)14-4-5-15(25)16(26)10-14/h3-10,19-20,25-26H,1-2H3,(H,21,23)(H,22,24)/b8-7+/t19-,20+/m1/s1
InChIKey
GQCIUKYLYQCJPL-CLJKYYQGSA-N
Chemical Structure
2D Structure
2D structure of (E)-(-)-Aspongopusamide B
CAS: 1632326-65-8
CID: 168451404
Formula: C20H20N2O6
MW: 384.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.4
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass384.13213636
Monoisotopic Mass384.13213636
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity597
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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