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AIDS059135,AIDS-059135,4-Hydroxy-5,6-dihydropyranone deriv.,5-Cyano-N-

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摘 要:AIDS059135,AIDS-059135,4-Hydroxy-5,6-dihydropyranone deriv.,5-Cyano-N-[3-[1-(4-hydroxy-2-oxo-6-(2-phenethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl)-cyclopropylmethyl]-phenyl]-2-pyridinesulfonamide, 5-cyano-N-[3-[cyclopropyl-[2-hydroxy-4-oxo-6-(2-phenyle
[Synonyms]
AIDS059135
AIDS-059135
4-Hydroxy-5,6-dihydropyranone deriv.
5-Cyano-N-[3-[1-(4-hydroxy-2-oxo-6-(2-phenethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl)-cyclopropylmethyl]-phenyl]-2-pyridinesulfonamide

[Structure]
AIDS059135,AIDS-059135,4-Hydroxy-5,6-dihydropyranone deriv.,5-Cyano-N-

[ Properties Computed from Structure]
Molecular Weight571.68652 [g/mol]
Molecular FormulaC32H33N3O5S
XLogP5.8
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count11
Tautomer Count5
Exact Mass571.214092
MonoIsotopic Mass571.214092
Topological Polar Surface Area129
Heavy Atom Count41
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-cyano-N-[3-[cyclopropyl-[2-hydroxy-4-oxo-6-(2-phenylethyl)-6-propyl-
5H-pyran-3-yl]methyl]phenyl]pyridine-2-sulfonamide
Canonical SMILES: CCCC1(CC(=O)C(=C(O1)O)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=NC=C(C=C4)C#N)
CCC5=CC=CC=C5
InChI: InChI=1/C32H33N3O5S/c1-2-16-32(17-15-22-7-4-3-5-8-22)19-27(36)30(31(37)
40-32)29(24-12-13-24)25-9-6-10-26(18-25)35-41(38,
39)28-14-11-23(20-33)21-34-28/h3-11,14,18,21,24,29,35,37H,2,12-13,15-17,
19H2,1H3

 
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