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cyclohexyl,(4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,

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摘 要: cyclohexyl,(4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,,8-tetrahydro-1H-quinoline-3-carboxylate,Canonical SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3)C4=CC(=CC=C4)O)C(=O)OC5CCCCC5,Isomeric SMILES: CC1=C([C@@H](C2=C(N1)C[C@H](CC2=O)C3=
[Synonyms]

[Structure]
 cyclohexyl,(4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,

[ Properties Computed from Structure]
Molecular Weight457.56074 [g/mol]
Molecular FormulaC29H31NO4
XLogP4.6
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count212
Exact Mass457.225308
MonoIsotopic Mass457.225308
Topological Polar Surface Area75.6
Heavy Atom Count34
Formal Charge0
Complexity846
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: cyclohexyl
(4R,7R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,
8-tetrahydro-1H-quinoline-3-carboxylate
Canonical SMILES: CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=CC=C3)C4=CC(=CC=C4)O)C(=O)OC5CCCCC5
Isomeric SMILES: CC1=C([C@@H](C2=C(N1)C[C@H](CC2=O)C3=CC=CC=C3)C4=CC(=CC=C4)O)C(=O)
OC5CCCCC5
InChI: InChI=1/C29H31NO4/c1-18-26(29(33)34-23-13-6-3-7-14-23)27(20-11-8-12-22
(31)15-20)28-24(30-18)16-21(17-25(28)32)19-9-4-2-5-10-19/h2,4-5,8-12,15,
21,23,27,30-31H,3,6-7,13-14,16-17H2,1H3/t21-,27+/m1/s1

 
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