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Methyl (4′-O-Hexanoyldaidzein-7-yl-β-D-2′′,3′′,4′′-tri-O-acetylglucopyranosid)urinate , CAS No.918158-55-1
Basic Description
Synonyms | Methyl (4'-O-Hexanoyldaidzein-7-yl-?-D-2'',3'',4''-tri | -O-acetylglucopyranosid)urinate | (2S,3R,4S,5S,6S)-2-((3-(4-(Hexanoyloxy)phenyl)-4-oxo-4H-chromen-7-yl)oxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate | 3-[4-(Hexanoyloxy)phenyl]- |
Storage Temp | Store at -20°C |
Shipped In | Ice chest + Ice pads |
Product Description | An intermediate used for the synthesis of Daidzein 7-β-D-Glucuronide. |
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Names and Identifiers
IUPAC Name | methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-(4-hexanoyloxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate |
INCHI | InChI=1S/C34H36O14/c1-6-7-8-9-27(38)46-22-12-10-21(11-13-22)25-17-42-26-16-23(14-15-24(26)28(25)39)47-34-32(45-20(4)37)30(44-19(3)36)29(43-18(2)35)31(48-34)33(40)41-5/h10-17,29-32,34H,6-9H2,1-5H3/t29-,30-,31-,32+,34+/m0/s1 |
InChi Key | WSSZPAKSRUSETD-FVRGGSDBSA-N |
Canonical SMILES | CCCCCC(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C |
Isomeric SMILES | CCCCCC(=O)OC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C |
PubChem CID | 71750369 |
Molecular Weight | 668.64 |
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Chemical and Physical Properties
Solubility | Soluble in Chloroform and Dichloromethane |
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