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2''-O-Coumaroyljuglanin

CAT: 0013-GTR19182610Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182610Size:1 mg
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Description
2''-O-Coumaroyljuglanin (CAS 67214-05-5) is a natural flavonoid for scientific research. It has been investigated in vitro for its potential antioxidant and enzyme-inhibitory activities, relevant to biochemical and phytochemical studies.
CAS Number
67214-05-5
Smiles
OC[C@@H]1O[C@@H] (Oc2c (oc3cc (O) cc (O) c3c2=O) -c2ccc (O) cc2) [C@H] (OC (=O) \C=C\c2ccc (O) cc2) [C@H]1O
Molecular Formula
C29H24O12
Molecular Weight
564.499
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2''-O-Coumaroyljuglanin
CAS Number67214-05-5
PubChem CID23265178
IUPAC Name[(2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC29H24O12
Molecular Weight564.5
XLogP3.6
Topological Polar Surface Area192
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity996
SMILES
C1=CC(=CC=C1/C=C/C(=O)O[C@@H]2[C@H]([C@@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)CO)O)O
InChI
InChI=1S/C29H24O12/c30-13-21-24(36)28(40-22(35)10-3-14-1-6-16(31)7-2-14)29(39-21)41-27-25(37)23-19(34)11-18(33)12-20(23)38-26(27)15-4-8-17(32)9-5-15/h1-12,21,24,28-34,36H,13H2/b10-3+/t21-,24-,28+,29-/m0/s1
InChIKey
FMIKFIFUIPULCE-QRJDQECMSA-N
Chemical Structure
2D Structure
2D structure of 2''-O-Coumaroyljuglanin
CAS: 67214-05-5
CID: 23265178
Formula: C29H24O12
MW: 564.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.5
XLogP33.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass564.12677620
Monoisotopic Mass564.12677620
Topological Polar Surface Area192 Ų
Heavy Atom Count41
Formal Charge0
Complexity996
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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