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9-O-Ethyldeacetylorientalide

CAT: 0804-HY-N8959Size: 1 EachDry Ice: NoHazardous: No
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Description
9-O-Ethyldeacetylorientalide is a Sesquiterpenoids product that can be isolated from the herbs of Euphorbia pekinensis[1].
CAS Number
1258517-60-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/9-o-ethyldeacetylorientalide.html
Smiles
O=C(C(C)=C)O[C@H]([C@H](/C(C=O)=C\CC1)OCC)[C@](C2=C)([H])[C@@](OC2=O)([H])/C=C1\CO
Molecular Formula
C21H26O7
Molecular Weight
390.43
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

9-O-Ethyldeacetylorientalide
CAS Number1258517-60-0
PubChem CID134714960
IUPAC Name[(3aS,4S,5S,6E,10Z,11aR)-5-ethoxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
Molecular FormulaC21H26O7
Molecular Weight390.4
XLogP1.2
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity731
SMILES
CCO[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(/CC/C=C1/C=O)\CO)OC(=O)C2=C)OC(=O)C(=C)C
InChI
InChI=1S/C21H26O7/c1-5-26-18-15(11-23)8-6-7-14(10-22)9-16-17(13(4)21(25)27-16)19(18)28-20(24)12(2)3/h8-9,11,16-19,22H,2,4-7,10H2,1,3H3/b14-9-,15-8-/t16-,17+,18+,19+/m1/s1
InChIKey
JSCXGQXFCTYXGO-NZZWCAEFSA-N
Chemical Structure
2D Structure
2D structure of 9-O-Ethyldeacetylorientalide
CAS: 1258517-60-0
CID: 134714960
Formula: C21H26O7
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass390.16785316
Monoisotopic Mass390.16785316
Topological Polar Surface Area99.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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