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Deacetylorientalide

CAT: 1410-M38386-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M38386-02Size:5 mg
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Description
Deacetylorientalide (compound 19) is a germacrane-type sesquiterpenoid compound that can be found in from Sigesbeckia orientalis.
CAS Number
1258517-59-7
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
362.37
Molecular Formula
C19H22O7
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Deacetylorientalide
CAS Number1258517-59-7
PubChem CID23815409
IUPAC Name[(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
Molecular FormulaC19H22O7
Molecular Weight362.4
XLogP0.9
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity701
SMILES
CC(=C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1O)/C=O)\CO)OC(=O)C2=C
InChI
InChI=1S/C19H22O7/c1-10(2)18(23)26-17-15-11(3)19(24)25-14(15)7-12(8-20)5-4-6-13(9-21)16(17)22/h6-7,9,14-17,20,22H,1,3-5,8H2,2H3/b12-7-,13-6-/t14-,15+,16+,17+/m1/s1
InChIKey
HQPSNGXRJBMMAL-WHZRINGVSA-N
Chemical Structure
2D Structure
2D structure of Deacetylorientalide
CAS: 1258517-59-7
CID: 23815409
Formula: C19H22O7
MW: 362.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.4
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass362.13655304
Monoisotopic Mass362.13655304
Topological Polar Surface Area110 Ų
Heavy Atom Count26
Formal Charge0
Complexity701
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

Alternative Products

CatalogName
TN3782Deacetylorientalide

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