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Rhein 8-Glucoside

CAT: 0127-BUP03021-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03021-01Size:1 mg
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CAS Number
34298-86-7
Synonyms
Rhein-8-glucoside
Purity
=95%
Smiles
OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4cc(cc(O)c4C(=O)c23)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

rhein 8-O-beta-D-glucopyranoside

Rhein-8-glucoside has been reported in Rheum palmatum and Senna alexandrina with data available.

CAS Number34298-86-7
PubChem CID5320961
IUPAC Name4-hydroxy-9,10-dioxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid
Molecular FormulaC21H18O11
Molecular Weight446.4
XLogP0.4
Topological Polar Surface Area191
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity756
SMILES
C1=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=C(C=C4O)C(=O)O
InChI
InChI=1S/C21H18O11/c22-6-12-16(25)18(27)19(28)21(32-12)31-11-3-1-2-8-14(11)17(26)13-9(15(8)24)4-7(20(29)30)5-10(13)23/h1-5,12,16,18-19,21-23,25,27-28H,6H2,(H,29,30)/t12-,16-,18+,19-,21-/m1/s1
InChIKey
WYKUTTFFZMQCGO-HTRBZNBPSA-N
Chemical Structure
2D Structure
2D structure of rhein 8-O-beta-D-glucopyranoside
CAS: 34298-86-7
CID: 5320961
Formula: C21H18O11
MW: 446.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.4
XLogP30.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass446.08491139
Monoisotopic Mass446.08491139
Topological Polar Surface Area191 Ų
Heavy Atom Count32
Formal Charge0
Complexity756
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

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