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8-O-acetylharpagide

CAS No.:
6926-14-3
Catalog Number:
AG00FCUX
Molecular Formula:
C17H26O11
Molecular Weight:
406.3817
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Product Description
Catalog Number:
AG00FCUX
Chemical Name:
8-O-acetylharpagide
CAS Number:
6926-14-3
Molecular Formula:
C17H26O11
Molecular Weight:
406.3817
MDL Number:
MFCD03700750
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
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
InChI Key:
CAFTUQNGDROXEZ-XBDCZORHSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2[C@@](C)(OC(=O)C)C[C@H]3O)O)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
626  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
0
Exact Mass:
406.148g/mol
Formal Charge:
0
Heavy Atom Count:
28  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
406.384g/mol
Monoisotopic Mass:
406.148g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7  
Literature
Title Journal
Microsphere-based protease assays and screening application for lethal factor and factor Xa. Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501
Iridoids as allelochemicals and DNA polymerase inhibitors. Journal of natural products 20040301
The antiplasmodial activity of isolates from Ajuga remota. Journal of natural products 20020501
[Studies on chemical constituents of Galeopsis bifida]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20020301
Properties