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132548-17-5

132548-17-5 | 1-Benzopyrylium, 2-[3,5-bis(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-

CAS No: 132548-17-5 Catalog No: AG0010TC MDL No:

Product Description

Catalog Number:
AG0010TC
Chemical Name:
1-Benzopyrylium, 2-[3,5-bis(β-D-glucopyranosyloxy)-4-hydroxyphenyl]-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-
CAS Number:
132548-17-5
Molecular Formula:
C33H41O22+
Molecular Weight:
789.6654
IUPAC Name:
2-[[5,7-dihydroxy-2-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C33H42O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-1-9(2-15(20(14)39)51-32-28(47)25(44)22(41)18(7-35)54-32)30-16(5-11-12(38)3-10(37)4-13(11)49-30)52-33-29(48)26(45)23(42)19(8-36)55-33/h1-5,17-19,21-48H,6-8H2
InChI Key:
SYRHGIJTTYSKTF-UHFFFAOYSA-N
SMILES:
OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2[o+]c3cc(O)cc(c3cc2O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Properties

Complexity:
1230  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
790.217g/mol
Formal Charge:
0
Heavy Atom Count:
55  
Hydrogen Bond Acceptor Count:
22  
Hydrogen Bond Donor Count:
15  
Isotope Atom Count:
0
Molecular Weight:
790.677g/mol
Monoisotopic Mass:
790.217g/mol
Rotatable Bond Count:
10  
Topological Polar Surface Area:
368A^2
Undefined Atom Stereocenter Count:
16  
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.9  

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