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Sophoricoside

CAT: 0127-OR1029072-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
152-95-4
Synonyms
5,7-dihydroxy-3-[4-[ (2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) oxan-2-yl]oxyphenyl]chromen-4-one
Purity
98%
Smiles
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

Chemical Information

Sophoricoside

Sophoricoside is an acrovestone and an isoflavonoid.

CAS Number152-95-4
PubChem CID5321398
IUPAC Name5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Molecular FormulaC21H20O10
Molecular Weight432.4
XLogP0.9
Topological Polar Surface Area166
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity675
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey
ISQRJFLLIDGZEP-CMWLGVBASA-N
Chemical Structure
2D Structure
2D structure of Sophoricoside
CAS: 152-95-4
CID: 5321398
Formula: C21H20O10
MW: 432.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.4
XLogP30.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass432.10564683
Monoisotopic Mass432.10564683
Topological Polar Surface Area166 Ų
Heavy Atom Count31
Formal Charge0
Complexity675
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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HY-N0423R-01Sophoricoside (Standard)
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