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8-?O-?Acetylharpagide

CAT: 0127-BUP00204-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00204-01Size:5 mg
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CAS Number
6926-14-3
Synonyms
3-Acetylharpagide, 8-Acetylharpagide, Acetylharpagide, 8-O-Acetylharpagide
Purity
=98%
Smiles
[H][C@]12[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C[C@@]1(O)[C@H](O)C[C@]2(C)OC(C)=O

Chemical Information

8-O-Acetylharpagide

8-O-Acetylharpagide is a glycoside and an iridoid monoterpenoid.

CAS Number6926-14-3
PubChem CID9978650
IUPAC Name[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Molecular FormulaC17H26O11
Molecular Weight406.4
XLogP-2.7
Topological Polar Surface Area175
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity626
SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C
InChI
InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
InChIKey
CAFTUQNGDROXEZ-XBDCZORHSA-N
Chemical Structure
2D Structure
2D structure of 8-O-Acetylharpagide
CAS: 6926-14-3
CID: 9978650
Formula: C17H26O11
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP3-2.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass406.14751164
Monoisotopic Mass406.14751164
Topological Polar Surface Area175 Ų
Heavy Atom Count28
Formal Charge0
Complexity626
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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