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126005-95-6 | β-D-Glucopyranosiduronic acid, 2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl, methyl ester
CAS No: 126005-95-6 Catalog No: AG000QQV MDL No:
Product Description
Catalog Number:
AG000QQV
Chemical Name:
β-D-Glucopyranosiduronic acid, 2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-yl, methyl ester
CAS Number:
126005-95-6
Molecular Formula:
C24H24O12
Molecular Weight:
504.4402
IUPAC Name:
methyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
InChI:
InChI=1S/C24H24O12/c1-31-14-5-4-10(6-16(14)32-2)15-9-13(26)18-12(25)7-11(8-17(18)35-15)34-24-21(29)19(27)20(28)22(36-24)23(30)33-3/h4-9,19-22,24-25,27-29H,1-3H3/t19-,20-,21+,22-,24+/m0/s1
InChI Key:
IDOSSZVOQVXMNH-QMDPOKHVSA-N
SMILES:
COC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
832
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
504.127g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
504.444g/mol
Monoisotopic Mass:
504.127g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
170A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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