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(7S) -Hellicoside

CAT: 0013-GTR19260701Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260701Size:5 mg
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Description
(7S) -Hellicoside
CAS Number
132278-04-7
Purity
90% (HPLC)
Notes
For research use only.

Chemical Information

Hellicoside

Hellicoside is a hydroxycinnamic acid.

CAS Number132278-04-7
PubChem CID5281778
IUPAC Name[(2R,3R,4R,5R,6R)-6-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC29H36O17
Molecular Weight656.6
XLogP-2.1
Topological Polar Surface Area286
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity985
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC[C@H](C4=CC(=C(C=C4)O)O)O)CO)O)O
InChI
InChI=1S/C29H36O17/c30-9-19-22(38)23(39)24(40)29(43-19)46-27-25(41)28(42-11-18(36)13-3-5-15(33)17(35)8-13)44-20(10-31)26(27)45-21(37)6-2-12-1-4-14(32)16(34)7-12/h1-8,18-20,22-36,38-41H,9-11H2/b6-2+/t18-,19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
InChIKey
IKASMYQBXBUEQS-AEAUTZEXSA-N
Chemical Structure
2D Structure
2D structure of Hellicoside
CAS: 132278-04-7
CID: 5281778
Formula: C29H36O17
MW: 656.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.6
XLogP3-2.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count17
Rotatable Bond Count12
Exact Mass656.19524968
Monoisotopic Mass656.19524968
Topological Polar Surface Area286 Ų
Heavy Atom Count46
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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