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Psoralenoside

CAT: 0127-BUP03752-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03752-02Size:10 mg
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CAS Number
905954-17-8
Purity
=98%
Smiles
OC[C@H]1O[C@@H](Oc2cc3occc3cc2\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

Chemical Information

Psoralenoside

See also: Psoralenoside (annotation moved to).

CAS Number905954-17-8
PubChem CID11508879
IUPAC Name(Z)-3-[6-[(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=COC2=CC(=C(C=C21)/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/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1
InChIKey
XRLPSAYLYDMYGX-UETKAVOHSA-N
Chemical Structure
2D Structure
2D structure of Psoralenoside
CAS: 905954-17-8
CID: 11508879
Formula: C17H18O9
MW: 366.3
Interactive 3D Structure
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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
BA5406-10Psoralenoside
GTR19233298-01Trans-Psoralenoside
HY-N7503RPsoralenoside (Standard)

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