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Home > Other Heterocycles > 84522-13-4
84522-13-4 | Glycine,N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-diyl)bis(methylene)]bis[N-methyl-(9CI)
CAS No: 84522-13-4 Catalog No: AG004VJF MDL No:
Product Description
Catalog Number:
AG004VJF
Chemical Name:
Glycine,N,N'-[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthene]-2',7'-diyl)bis(methylene)]bis[N-methyl-(9CI)
CAS Number:
84522-13-4
Molecular Formula:
C28H26N2O9
Molecular Weight:
534.5140
IUPAC Name:
2-[[7'-[[carboxymethyl(methyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-methylamino]acetic acid
InChI:
InChI=1S/C28H26N2O9/c1-29(13-25(33)34)11-15-7-19-23(9-21(15)31)38-24-10-22(32)16(12-30(2)14-26(35)36)8-20(24)28(19)18-6-4-3-5-17(18)27(37)39-28/h3-10,31-32H,11-14H2,1-2H3,(H,33,34)(H,35,36)
InChI Key:
BNLAQGDMOYPYQZ-UHFFFAOYSA-N
SMILES:
OC(=O)CN(Cc1cc2c(cc1O)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)O)CN(CC(=O)O)C)C
EC Number:
283-008-9
Properties
Complexity:
894
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
534.164g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
534.521g/mol
Monoisotopic Mass:
534.164g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3
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