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5373-11-5 | 4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-5-hydroxy-
CAS No: 5373-11-5 Catalog No: AG003919 MDL No:MFCD06799436
Product Description
Catalog Number:
AG003919
Chemical Name:
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-7-(b-D-glucopyranosyloxy)-5-hydroxy-
CAS Number:
5373-11-5
Molecular Formula:
C21H20O11
Molecular Weight:
448.3769
MDL Number:
MFCD06799436
IUPAC Name:
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI:
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
InChI Key:
PEFNSGRTCBGNAN-QNDFHXLGSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
EC Number:
226-365-8
UNII:
98J6XDS46I
Properties
Complexity:
714
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
448.101g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
448.38g/mol
Monoisotopic Mass:
448.101g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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