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(5S)-5-(2,,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)me

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摘 要: (5S)-5-(2,,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-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=C(C=C(C=C4)OC)OC)O)OC,Isomeric SMILES: CC1=C(C=CC(=C1
[Synonyms]

[Structure]
 (5S)-5-(2,,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)me

[ Properties Computed from Structure]
Molecular Weight510.57876 [g/mol]
Molecular FormulaC28H34N2O7
XLogP2.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count3
Exact Mass510.236601
MonoIsotopic Mass510.236601
Topological Polar Surface Area97.8
Heavy Atom Count37
Formal Charge0
Complexity827
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)-5-(2,
4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-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=C(C=C(C=C4)OC)OC)O)OC
Isomeric SMILES: CC1=C(C=CC(=C1)C(=C2[C@@H](N(C(=O)C2=O)CCCN3CCOCC3)C4=C(C=C(C=C4)OC)OC)
O)OC
InChI: InChI=1/C28H34N2O7/c1-18-16-19(6-9-22(18)35-3)26(31)24-25(21-8-7-20(34-
2)17-23(21)36-4)30(28(33)27(24)32)11-5-10-29-12-14-37-15-13-29/h6-9,
16-17,25,31H,5,10-15H2,1-4H3/t25-/m0/s1

 
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