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Tadehaginoside E

CAT: 0013-GTR19266133-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266133-02Size:10 mg
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Description
Tadehaginoside E is a phenylpropanoid glycoside found in the medicinal plant Tadehagi triquetrum, known for its various biological activities.
CAS Number
1912408-00-4
Smiles
O (C (/C=C/C1=CC=C (O) C=C1) =O) [C@@H]2[C@@H] (CO) O[C@@H] (OC3=CC (O) =CC (O) =C3) [C@H] (O) [C@H]2O
Molecular Formula
C21H22O10
Molecular Weight
434.39
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tadehaginoside E
CAS Number1912408-00-4
PubChem CID132566158
IUPAC Name[(2R,3S,4R,5R,6S)-6-(3,5-dihydroxyphenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC21H22O10
Molecular Weight434.4
XLogP0.8
Topological Polar Surface Area166
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity595
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3=CC(=CC(=C3)O)O)CO)O
InChI
InChI=1S/C21H22O10/c22-10-16-20(31-17(26)6-3-11-1-4-12(23)5-2-11)18(27)19(28)21(30-16)29-15-8-13(24)7-14(25)9-15/h1-9,16,18-25,27-28H,10H2/b6-3+/t16-,18-,19-,20-,21-/m1/s1
InChIKey
IPCXJFISPBQSHV-UVENFXTOSA-N
Chemical Structure
2D Structure
2D structure of Tadehaginoside E
CAS: 1912408-00-4
CID: 132566158
Formula: C21H22O10
MW: 434.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.4
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass434.12129689
Monoisotopic Mass434.12129689
Topological Polar Surface Area166 Ų
Heavy Atom Count31
Formal Charge0
Complexity595
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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