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Patuletin-7-diglucoside

CAT: 0572-TRC-P206405-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P206405-50MGSize:50 mg
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CAS Number
1217118-98-3
Synonyms
2-(3,4-Dihydroxyphenyl)-7-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-3,5-dihydroxy-6-methoxy-4H-1-benzopyran-4-one
Hazard Statement
No Data Available
Smiles
OC(C=CC(C1=C(C(C2=C(C(OC)=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)O)O)O)=O)O)=C5)=C5O
Molecular Formula
C28H32O18
Molecular Weight
656.54
InChI
InChI=1S/C28H32O18/c1-41-26-12(5-11-15(19(26)35)18(34)22(38)25(43-11)8-2-3-9(30)10(31)4-8)44-28-24(40)21(37)17(33)14(46-28)7-42-27-23(39)20(36)16(32)13(6-29)45-27/h2-5,13-14,16-17,20-21,23-24,27-33,35-40H,6-7H2,1H3/t13-,14-,16-,17-,20+,21+,23-,24-,27-,28-/m1/s1
Additionnal Information
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
Shipping Conditions
Room Temperature

Chemical Information

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CAS Number1217118-98-3
PubChem CID171380474
IUPAC Name2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular FormulaC28H32O18
Molecular Weight656.5
XLogP-1.8
Topological Polar Surface Area295
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1090
SMILES
COC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
InChI
InChI=1S/C28H32O18/c1-41-26-12(5-11-15(19(26)35)18(34)22(38)25(43-11)8-2-3-9(30)10(31)4-8)44-28-24(40)21(37)17(33)14(46-28)7-42-27-23(39)20(36)16(32)13(6-29)45-27/h2-5,13-14,16-17,20-21,23-24,27-33,35-40H,6-7H2,1H3/t13-,14-,16-,17-,20+,21+,23-,24-,27-,28-/m1/s1
InChIKey
FGISESAFFBBOCC-OKPNYGMOSA-N
Chemical Structure
2D Structure
2D structure of 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CAS: 1217118-98-3
CID: 171380474
Formula: C28H32O18
MW: 656.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight656.5
XLogP3-1.8
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count18
Rotatable Bond Count8
Exact Mass656.15886417
Monoisotopic Mass656.15886417
Topological Polar Surface Area295 Ų
Heavy Atom Count46
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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