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Isopsoralenoside

CAT: 1299-RM-P191501-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P191501-02Size:25 mg
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CAS Number
905954-18-9
Synonyms
(Z) -3- (4- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) benzofuran-5-yl) acrylic acid
Molecular Formula
C17H18O9
Molecular Weight
366.32
Target Alternative Name
Isopsoralenoside
Product Name Synonym
(Z) -3- (4- (((2S,3R,4S,5S,6R) -3,4,5-trihydroxy-6- (hydroxymethyl) tetrahydro-2H-pyran-2-yl) oxy) benzofuran-5-yl) acrylic acid

Chemical Information

Isopsoralenoside

structure in first source

CAS Number905954-18-9
PubChem CID11574162
IUPAC Name(Z)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
Molecular FormulaC17H18O9
Molecular Weight366.3
XLogP0.1
Topological Polar Surface Area150
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity524
SMILES
C1=CC2=C(C=CO2)C(=C1/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H18O9/c18-7-11-13(21)14(22)15(23)17(25-11)26-16-8(2-4-12(19)20)1-3-10-9(16)5-6-24-10/h1-6,11,13-15,17-18,21-23H,7H2,(H,19,20)/b4-2-/t11-,13-,14+,15-,17+/m1/s1
InChIKey
CAMYXILYLXYDFE-MIVOEOINSA-N
Chemical Structure
2D Structure
2D structure of Isopsoralenoside
CAS: 905954-18-9
CID: 11574162
Formula: C17H18O9
MW: 366.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.3
XLogP30.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass366.09508215
Monoisotopic Mass366.09508215
Topological Polar Surface Area150 Ų
Heavy Atom Count26
Formal Charge0
Complexity524
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
HY-N7504-01Isopsoralenoside

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