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Xanthofulvin

CAT: 1596-AR-X01020-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-X01020-01Size:10 Units
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CAS Number
151466-15-8
Synonyms
(Z) -5-acetyl-7- ((5-carboxy-6,7-dihydroxy-4-oxochroman-3-ylidene) (hydroxy) methyl) -2,3-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid; SCHEMBL14003798; SM-216289
Molecular Formula
C28H18O14
Molecular Weight
578.44
API Name
Xanthofulvin

Chemical Information

Xanthofulvin

Xanthofulvin is a homoflavonoid.

CAS Number151466-15-8
PubChem CID9894470
IUPAC Name5-acetyl-7-[(Z)-(5-carboxy-6,7-dihydroxy-4-oxochromen-3-ylidene)-hydroxymethyl]-2,3-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylic acid
Molecular FormulaC28H18O14
Molecular Weight578.4
XLogP3.1
Topological Polar Surface Area245
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count42
Formal Charge0
Complexity1210
SMILES
CC1=C(C=C2C(=C1C(=O)C)OC3=C(C2=O)C(=C(C(=C3)O)O)C(=O)O)/C(=C/4\COC5=C(C4=O)C(=C(C(=C5)O)O)C(=O)O)/O
InChI
InChI=1S/C28H18O14/c1-7-9(21(32)11-6-41-14-4-12(30)24(35)19(27(37)38)17(14)23(11)34)3-10-22(33)18-15(42-26(10)16(7)8(2)29)5-13(31)25(36)20(18)28(39)40/h3-5,30-32,35-36H,6H2,1-2H3,(H,37,38)(H,39,40)/b21-11-
InChIKey
VZJACTNXARYXEM-NHDPSOOVSA-N
Chemical Structure
2D Structure
2D structure of Xanthofulvin
CAS: 151466-15-8
CID: 9894470
Formula: C28H18O14
MW: 578.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.4
XLogP33.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass578.06965524
Monoisotopic Mass578.06965524
Topological Polar Surface Area245 Ų
Heavy Atom Count42
Formal Charge0
Complexity1210
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N14827Xanthofulvin

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