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Cirsimarin

CAT: 0926-MC13481-04Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0926-MC13481-04Size:500 mg
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CAS Number
13020-19-4
Synonyms
2-[4- (b-D-Glucopyranosyloxy) phenyl]-5-hydroxy-6,7-dimethoxy-4H-1-Benzopyran-4-one;5,4'-Dihydroxy-6,7-dimethoxyflavone 4'-O-b-D-gluco side
MDL Number
MFCD05260677
Smiles
COC1=C (C (=C2C (=C1) OC (=CC2=O) C3=CC=C (C=C3) O[C@H]4[C@@H] ([C@H] ([C@@H] ([C@H] (O4) CO) O) O) O) O) OC
Molecular Formula
C23H24O11
Molecular Weight
476.43 g/mol
Controlled
No

Chemical Information

Cirsimarin

Cirsimarin is a glycoside and a member of flavonoids.

CAS Number13020-19-4
PubChem CID159460
IUPAC Name5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular FormulaC23H24O11
Molecular Weight476.4
XLogP1.2
Topological Polar Surface Area164
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity736
SMILES
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC
InChI
InChI=1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
InChIKey
RETJLKUBHXTIGH-FZFRBNDOSA-N
Chemical Structure
2D Structure
2D structure of Cirsimarin
CAS: 13020-19-4
CID: 159460
Formula: C23H24O11
MW: 476.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.4
XLogP31.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass476.13186158
Monoisotopic Mass476.13186158
Topological Polar Surface Area164 Ų
Heavy Atom Count34
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
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CatalogName
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