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263842-86-0 | 1H-Imidazole-4-sulfonic acid, 1-methyl-, 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: 263842-86-0 Catalog No: AG002SYJ MDL No:
Product Description
Catalog Number:
AG002SYJ
Chemical Name:
1H-Imidazole-4-sulfonic acid, 1-methyl-, 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:
263842-86-0
Molecular Formula:
C31H38N2O7S2
Molecular Weight:
614.7726
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] 1-methylimidazole-4-sulfonate
InChI:
InChI=1S/C31H38N2O7S2/c1-19(2)31(13-12-21-8-10-22(34)11-9-21)16-24(35)28(29(36)39-31)41-26-14-20(3)25(15-23(26)30(4,5)6)40-42(37,38)27-17-33(7)18-32-27/h8-11,14-15,17-19,34-35H,12-13,16H2,1-7H3
InChI Key:
SHKHHLDLQSOUTB-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)CCC1(CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)c1ncn(c1)C)O)C(C)C
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
614.212g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
614.772g/mol
Monoisotopic Mass:
614.212g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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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