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26198-65-2 | 3,9,15,21-Tetraazatricosane-8,12,16-tricarboxylic acid, 3,12,21-trihydroxy-2,10,14,22-tetraoxo-, (8S,16S)-
CAS No: 26198-65-2 Catalog No: AG002S8A MDL No:
Product Description
Catalog Number:
AG002S8A
Chemical Name:
3,9,15,21-Tetraazatricosane-8,12,16-tricarboxylic acid, 3,12,21-trihydroxy-2,10,14,22-tetraoxo-, (8S,16S)-
CAS Number:
26198-65-2
Molecular Formula:
C22H36N4O13
Molecular Weight:
564.5402
IUPAC Name:
4-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxy-4-oxobutanoic acid
InChI:
InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1
InChI Key:
KDHHWXGBNUCREU-HOTGVXAUSA-N
SMILES:
ON(C(=O)C)CCCC[C@@H](C(=O)O)NC(=O)CC(C(=O)O)(CC(=O)N[C@H](C(=O)O)CCCCN(C(=O)C)O)O
Properties
Complexity:
848
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
564.228g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
564.545g/mol
Monoisotopic Mass:
564.228g/mol
Rotatable Bond Count:
19
Topological Polar Surface Area:
271A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3.1
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