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Vinaxanthone

CAT: 0127-BUP02233-02Size: 5 mgDry Ice: NoHazardous: No
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CAS Number
133293-89-7
Synonyms
SM-345431
Purity
=80%
Smiles
C(C)(=O)C=1C(=C(C(C)=O)C=C2C1OC=3C(C2=O)=C(C(O)=O)C(O)=C(O)C3)C=4C(=O)C=5C(OC4)=CC(O)=C(O)C5C(O)=O

Chemical Information

Vinaxanthone

Vinaxanthone is a member of isoflavones.

CAS Number133293-89-7
PubChem CID5487402
IUPAC Name5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-yl)-2,3-dihydroxy-9-oxoxanthene-1-carboxylic acid
Molecular FormulaC28H16O14
Molecular Weight576.4
XLogP2.3
Topological Polar Surface Area242
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count42
Formal Charge0
Complexity1240
SMILES
CC(=O)C1=C(C(=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)C(=O)C)C4=COC5=C(C4=O)C(=C(C(=C5)O)O)C(=O)O
InChI
InChI=1S/C28H16O14/c1-7(29)9-3-10-22(33)19-15(5-13(32)25(36)21(19)28(39)40)42-26(10)16(8(2)30)17(9)11-6-41-14-4-12(31)24(35)20(27(37)38)18(14)23(11)34/h3-6,31-32,35-36H,1-2H3,(H,37,38)(H,39,40)
InChIKey
MEYYEMQDVMMNNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Vinaxanthone
CAS: 133293-89-7
CID: 5487402
Formula: C28H16O14
MW: 576.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.4
XLogP32.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass576.05400518
Monoisotopic Mass576.05400518
Topological Polar Surface Area242 Ų
Heavy Atom Count42
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T70955-01Vinaxanthone

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