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Diosmin EP Impurity C (Isorhoifolin)

CAT: 1596-AR-D01916-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAS Number
552-57-8
Synonyms
7-[[6-O- (6-deoxy-?-L-mannopyranosyl) -?-D-glucopyranosyl]oxy]-5-hydroxy-2- (4-hydroxyphenyl) -4H-1-Benzopyran-4-one
Molecular Formula
C27H30O14
Molecular Weight
578.52
API Name
Diosmin

Chemical Information

Isorhoifolin

Apigenin 7-rutinoside has been reported in Euchresta formosana, Saussurea medusa, and other organisms with data available.

CAS Number552-57-8
PubChem CID9851181
IUPAC Name5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular FormulaC27H30O14
Molecular Weight578.5
XLogP-0.8
Topological Polar Surface Area225
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity939
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
InChIKey
FKIYLTVJPDLUDL-SLNHTJRHSA-N
Chemical Structure
2D Structure
2D structure of Isorhoifolin
CAS: 552-57-8
CID: 9851181
Formula: C27H30O14
MW: 578.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight578.5
XLogP3-0.8
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass578.16355563
Monoisotopic Mass578.16355563
Topological Polar Surface Area225 Ų
Heavy Atom Count41
Formal Charge0
Complexity939
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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