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(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-,hydroxyp

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摘 要: (5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-,hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione,Canonical SMILES: CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)O)O)OC,Isomeric SMILES: CC1=C(C=CC(=C1)C(=C2[C@@
[Synonyms]

[Structure]
 (5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-,hydroxyp

[ Properties Computed from Structure]
Molecular Weight466.5262 [g/mol]
Molecular FormulaC26H30N2O6
XLogP2.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count6
Exact Mass466.210387
MonoIsotopic Mass466.210387
Topological Polar Surface Area99.5
Heavy Atom Count34
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-
hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Canonical SMILES: CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)O)O)OC
Isomeric SMILES: CC1=C(C=CC(=C1)C(=C2[C@@H](N(C(=O)C2=O)CCCN3CCOCC3)C4=CC=C(C=C4)O)O)OC
InChI: InChI=1/C26H30N2O6/c1-17-16-19(6-9-21(17)33-2)24(30)22-23(18-4-7-20(29)
8-5-18)28(26(32)25(22)31)11-3-10-27-12-14-34-15-13-27/h4-9,16,23,29-30H,
3,10-15H2,1-2H3/t23-/m0/s1

 
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