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NSC173937 4-[[3-acetamido-4,,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-y

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摘 要:NSC173937 4-[[3-acetamido-4,,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-oxo-2-,(phenylmethoxycarbonylamino)butanoic acid,Canonical SMILES: CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2)COC(=O)C)OC(=O)C),OC(=O)C,InChI: InChI=1/C26H33N
[Synonyms]
NSC173937
[Structure]
NSC173937 4-[[3-acetamido-4,,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-y

[ Properties Computed from Structure]
Molecular Weight595.55252 [g/mol]
Molecular FormulaC26H33N3O13
XLogP-2.2
H-Bond Donor4
H-Bond Acceptor13
Rotatable Bond Count16
Tautomer Count8
Exact Mass595.201338
MonoIsotopic Mass595.201338
Topological Polar Surface Area222
Heavy Atom Count42
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count6
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-[[3-acetamido-4,
5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-oxo-2-
(phenylmethoxycarbonylamino)butanoic acid
Canonical SMILES: CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)NC(=O)OCC2=CC=CC=C2)COC(=O)C)OC(=O)C)
OC(=O)C
InChI: InChI=1/C26H33N3O13/c1-13(30)27-21-23(41-16(4)33)22(40-15(3)32)19(12-38-
14(2)31)42-24(21)29-20(34)10-18(25(35)36)28-26(37)39-11-17-8-6-5-7-9-17/
h5-9,18-19,21-24H,10-12H2,1-4H3,(H,27,30)(H,28,37)(H,29,34)(H,35,
36)/f/h27-29,35H

 
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