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263842-88-2 | 3-Pyridinesulfonic acid, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS No: 263842-88-2 Catalog No: AG002SYI MDL No:
Product Description
Catalog Number:
AG002SYI
Chemical Name:
3-Pyridinesulfonic acid, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS Number:
263842-88-2
Molecular Formula:
C32H37NO7S2
Molecular Weight:
611.7687
IUPAC Name:
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] pyridine-3-sulfonate
InChI:
InChI=1S/C32H37NO7S2/c1-20(2)32(14-13-22-9-11-23(34)12-10-22)18-26(35)29(30(36)39-32)41-28-16-21(3)27(17-25(28)31(4,5)6)40-42(37,38)24-8-7-15-33-19-24/h7-12,15-17,19-20,34-35H,13-14,18H2,1-6H3
InChI Key:
ZVZKSVMUEHJYCN-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)CCC1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)c1cccnc1)O)C(C)C
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
611.201g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
611.768g/mol
Monoisotopic Mass:
611.201g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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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