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Orobol 7-O-glucoside

CAT: 0926-XO161713Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-XO161713Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20486-33-3
Synonyms
Oroboside; Orobol 7-β-D-glucoside;3',4',5,7-Tetrahydroxyisoflavone 7β-D-glucopyranoside;3- (3,4-Dihydroxyphenyl) -7- (β-D-glucopyranosyl oxy) -5-hydroxy-4H-1-benzopyran-4-one
Smiles
C1=CC (=C (C=C1C2=COC3=CC (=CC (=C3C2=O) O) O[C@H]4[C@@H] (C ([C@H] ([C@H] (O4) CO) O) O) O) O) O
Molecular Formula
C21H20O11
Molecular Weight
448.38 g/mol
Controlled
No

Chemical Information

3-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(2s,3r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
CAS Number20486-33-3
PubChem CID57375601
IUPAC Name3-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC21H20O11
Molecular Weight448.4
XLogP0.5
Topological Polar Surface Area186
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity714
SMILES
C1=CC(=C(C=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H](C([C@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-10(17(16)26)8-1-2-11(23)12(24)3-8/h1-5,7,15,18-25,27-29H,6H2/t15-,18+,19?,20-,21-/m1/s1
InChIKey
WJHSRFQBVYHKKL-XDIOVFCWSA-N
Chemical Structure
2D Structure
2D structure of 3-(3,4-Dihydroxyphenyl)-5-hydroxy-7-[(2s,3r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
CAS: 20486-33-3
CID: 57375601
Formula: C21H20O11
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP30.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass448.10056145
Monoisotopic Mass448.10056145
Topological Polar Surface Area186 Ų
Heavy Atom Count32
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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112009Eriodictyol 7-O-glucoside
HY-N12367-01Oroxylin 7-O-glucoside
HY-N12444Tricetin 7-O-glucoside
HY-N9875Juncusol 7-O-glucoside
HY-N6250-01Isomucronulatol 7-O-glucoside
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