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Chrysophanein

CAT: 0127-BUP20778-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20778-03Size:10 mg
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CAS Number
4839-60-5
Synonyms
Chrysophanol 1-O-glucoside
Purity
=98%
Smiles
OC1CCc2ccc(O)c(c2)-c2cc(CCC(O)C1)ccc2O

Chemical Information

Chrysophanein

Chrysophanein is an anthraquinone.

CAS Number4839-60-5
PubChem CID6324923
IUPAC Name8-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
Molecular FormulaC21H20O9
Molecular Weight416.4
XLogP1.3
Topological Polar Surface Area154
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity669
SMILES
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=CC=C4O
InChI
InChI=1S/C21H20O9/c1-8-5-10-15(18(26)14-9(16(10)24)3-2-4-11(14)23)12(6-8)29-21-20(28)19(27)17(25)13(7-22)30-21/h2-6,13,17,19-23,25,27-28H,7H2,1H3/t13-,17-,19+,20-,21-/m1/s1
InChIKey
QKPDYSSHOSPOKH-JNHRPPPUSA-N
Chemical Structure
2D Structure
2D structure of Chrysophanein
CAS: 4839-60-5
CID: 6324923
Formula: C21H20O9
MW: 416.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.4
XLogP31.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count3
Exact Mass416.11073221
Monoisotopic Mass416.11073221
Topological Polar Surface Area154 Ų
Heavy Atom Count30
Formal Charge0
Complexity669
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

Alternative Products

CatalogName
TN1492-01Chrysophanein

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