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Irisolidone 7-O-glucoside

CAT: 0013-GTR19178300Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19178300Size:5 mg
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Description
Irisolidone 7-O-glucoside
CAS Number
126308-74-5
Molecular Formula
C23H24O11
Molecular Weight
476.434
Notes
For research use only.

Chemical Information

5-hydroxy-6-methyl-3-(4-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CAS Number126308-74-5
PubChem CID168437636
IUPAC Name5-hydroxy-6-methyl-3-(4-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC23H24O9
Molecular Weight444.4
XLogP1.9
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity704
SMILES
CC1=CC=C(C=C1)C2=COC3=CC(=C(C(=C3C2=O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C23H24O9/c1-10-3-5-12(6-4-10)13-9-30-15-7-14(11(2)18(25)17(15)19(13)26)31-23-22(29)21(28)20(27)16(8-24)32-23/h3-7,9,16,20-25,27-29H,8H2,1-2H3/t16-,20-,21+,22-,23-/m1/s1
InChIKey
MAZJVZRGAPSWAP-UJGPHIHISA-N
Chemical Structure
2D Structure
2D structure of 5-hydroxy-6-methyl-3-(4-methylphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CAS: 126308-74-5
CID: 168437636
Formula: C23H24O9
MW: 444.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight444.4
XLogP31.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass444.14203234
Monoisotopic Mass444.14203234
Topological Polar Surface Area146 Ų
Heavy Atom Count32
Formal Charge0
Complexity704
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