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Home > Pyridines > 263842-98-4
263842-98-4 | 3-Pyridinesulfonic acid, 4-[[5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS No: 263842-98-4 Catalog No: AG002SZ9 MDL No:
Product Description
Catalog Number:
AG002SZ9
Chemical Name:
3-Pyridinesulfonic acid, 4-[[5,6-dihydro-4-hydroxy-6-(1-methylethyl)-2-oxo-6-(2-phenylethyl)-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS Number:
263842-98-4
Molecular Formula:
C32H37NO6S2
Molecular Weight:
595.7693
IUPAC Name:
[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] pyridine-3-sulfonate
InChI:
InChI=1S/C32H37NO6S2/c1-21(2)32(15-14-23-11-8-7-9-12-23)19-26(34)29(30(35)38-32)40-28-17-22(3)27(18-25(28)31(4,5)6)39-41(36,37)24-13-10-16-33-20-24/h7-13,16-18,20-21,34H,14-15,19H2,1-6H3
InChI Key:
INAHSXDQFVYVOR-UHFFFAOYSA-N
SMILES:
OC1=C(Sc2cc(C)c(cc2C(C)(C)C)OS(=O)(=O)c2cccnc2)C(=O)OC(C1)(CCc1ccccc1)C(C)C
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
595.206g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
595.769g/mol
Monoisotopic Mass:
595.206g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
Literature
| Title | Journal |
|---|---|
| 5,6-Dihydropyran-2-ones possessing various sulfonyl functionalities: potent nonpeptidic inhibitors of HIV protease. | Journal of medicinal chemistry 20000309 |
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