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(1S,2R,3R,4R)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-N,,N'-di(p

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摘 要: (1S,2R,3R,4R)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-N,,N'-di(phenyl)cyclohexane-1,3-dicarboxamide,Canonical SMILES: CC1(CC(=O)C(C(C1C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)OC)C(=O)NC4=CC=CC=C4)O,Isomeric SMILES: C[C@]1(CC(=O)[C@H]([C@@H]([C@H]1C(=O)NC
[Synonyms]

[Structure]
 (1S,2R,3R,4R)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-N,,N'-di(p

[ Properties Computed from Structure]
Molecular Weight472.53232 [g/mol]
Molecular FormulaC28H28N2O5
XLogP2.7
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count16
Exact Mass472.199822
MonoIsotopic Mass472.199822
Topological Polar Surface Area105
Heavy Atom Count35
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (1S,2R,3R,4R)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxo-N,
N'-di(phenyl)cyclohexane-1,3-dicarboxamide
Canonical SMILES: CC1(CC(=O)C(C(C1C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)OC)C(=O)NC4=CC=CC=C4)O
Isomeric SMILES: C[C@]1(CC(=O)[C@H]([C@@H]([C@H]1C(=O)NC2=CC=CC=C2)C3=CC=C(C=C3)OC)C(=O)
NC4=CC=CC=C4)O
InChI: InChI=1/C28H28N2O5/c1-28(34)17-22(31)24(26(32)29-19-9-5-3-6-10-19)23(18-
13-15-21(35-2)16-14-18)25(28)27(33)30-20-11-7-4-8-12-20/h3-16,23-25,34H,
17H2,1-2H3,(H,29,32)(H,30,33)/t23-,24+,25-,28+/m0/s1/f/h29-30H

 
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