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Neoisoliquiritin

CAT: 0127-BUP00223-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00223-01Size:1 mg
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CAS Number
59122-93-9
Purity
=98%
Smiles
OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

Neoisoliquiritin

Neoisoliquiritin is a glycoside and a member of flavonoids.

CAS Number59122-93-9
PubChem CID5320092
IUPAC Name(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
Molecular FormulaC21H22O9
Molecular Weight418.4
XLogP1.7
Topological Polar Surface Area157
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity589
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
InChI
InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
InChIKey
XQWFHGOIUZFQPJ-LXGDFETPSA-N
Chemical Structure
2D Structure
2D structure of Neoisoliquiritin
CAS: 59122-93-9
CID: 5320092
Formula: C21H22O9
MW: 418.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.4
XLogP31.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass418.12638228
Monoisotopic Mass418.12638228
Topological Polar Surface Area157 Ų
Heavy Atom Count30
Formal Charge0
Complexity589
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AB2157Neoisoliquiritin
M38626-01Neoisoliquiritin b

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