Free Chemical Databases
-
[Synonyms]
NSC34522
[Structure]
[ Properties Computed from Structure]
Molecular Weight 658.60512 [g/mol] Molecular Formula C28H38N2O16 H-Bond Donor 0 H-Bond Acceptor 18 Rotatable Bond Count 24 Exact Mass 658.222133 MonoIsotopic Mass 658.222133 Topological Polar Surface Area 258 Heavy Atom Count 46 Formal Charge 0 Complexity 506 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 6 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: (1,4,5-triacetyloxy-1-cyanopentan-3-yl) acetate
Canonical SMILES: CC(=O)OCC(C(CC(C#N)OC(=O)C)OC(=O)C)OC(=O)C.CC(=O)OCC(C(CC(C#N)OC(=O)C)OC
(=O)C)OC(=O)C
InChI: InChI=1/2C14H19NO8/c2*1-8(16)20-7-14(23-11(4)19)13(22-10(3)18)5-12(6-15)
21-9(2)17/h2*12-14H,5,7H2,1-4H3
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