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Persicoside

CAT: 0926-DBA97803-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-DBA97803-02Size:2 mg
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CAS Number
28978-03-2
MDL Number
MFCD23103617
Smiles
COC1=C (C=C (C=C1) C2CC (=O) C3=C (O2) C=C (C=C3OC4C (C (C (C (O4) CO) O) O) O) OC) O
Molecular Formula
C23H26O11
Molecular Weight
478.4 g/mol
Controlled
No

Chemical Information

Persicoside
CAS Number28978-03-2
PubChem CID91884749
IUPAC Name(2S)-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular FormulaC23H26O11
Molecular Weight478.4
XLogP0.3
Topological Polar Surface Area164
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count34
Formal Charge0
Complexity692
SMILES
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
InChI
InChI=1S/C23H26O11/c1-30-11-6-16-19(13(26)8-15(32-16)10-3-4-14(31-2)12(25)5-10)17(7-11)33-23-22(29)21(28)20(27)18(9-24)34-23/h3-7,15,18,20-25,27-29H,8-9H2,1-2H3/t15-,18+,20+,21-,22+,23+/m0/s1
InChIKey
NKYUUWHIEOUGKB-MBTNQKKPSA-N
Chemical Structure
2D Structure
2D structure of Persicoside
CAS: 28978-03-2
CID: 91884749
Formula: C23H26O11
MW: 478.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.4
XLogP30.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass478.14751164
Monoisotopic Mass478.14751164
Topological Polar Surface Area164 Ų
Heavy Atom Count34
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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