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Harpagide

CAT: 0127-BUP00181-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00181-01Size:5 mg
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CAS Number
6926-08-5
Purity
=98%
Smiles
C[C@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12

Chemical Information

Harpagide

harpagide has been reported in Caryopteris incana, Scrophularia buergeriana, and other organisms with data available.

CAS Number6926-08-5
PubChem CID93045
IUPAC Name(1S,4aS,5R,7S,7aR)-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-4a,5,7-triol
Molecular FormulaC15H24O10
Molecular Weight364.34
XLogP-3.3
Topological Polar Surface Area169
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity528
SMILES
C[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)O
InChI
InChI=1S/C15H24O10/c1-14(21)4-7(17)15(22)2-3-23-13(11(14)15)25-12-10(20)9(19)8(18)6(5-16)24-12/h2-3,6-13,16-22H,4-5H2,1H3/t6-,7-,8-,9+,10-,11-,12+,13+,14+,15-/m1/s1
InChIKey
XUWSHXDEJOOIND-YYDKPPGPSA-N
Chemical Structure
2D Structure
2D structure of Harpagide
CAS: 6926-08-5
CID: 93045
Formula: C15H24O10
MW: 364.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight364.34
XLogP3-3.3
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass364.13694696
Monoisotopic Mass364.13694696
Topological Polar Surface Area169 Ų
Heavy Atom Count25
Formal Charge0
Complexity528
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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