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207736-16-1 | 1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[6-cyclohexyl-5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS No: 207736-16-1 Catalog No: AG002J8I MDL No:
Product Description
Catalog Number:
AG002J8I
Chemical Name:
1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[6-cyclohexyl-5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS Number:
207736-16-1
Molecular Formula:
C34H42N2O7S2
Molecular Weight:
654.8365
IUPAC Name:
[5-tert-butyl-4-[[2-cyclohexyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
InChI:
InChI=1S/C34H42N2O7S2/c1-22-17-29(26(33(2,3)4)18-28(22)43-45(40,41)30-20-36(5)21-35-30)44-31-27(38)19-34(42-32(31)39,24-9-7-6-8-10-24)16-15-23-11-13-25(37)14-12-23/h11-14,17-18,20-21,24,37-38H,6-10,15-16,19H2,1-5H3
InChI Key:
AGWURPBBVUXVBD-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)C1CCCCC1
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
654.243g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
654.837g/mol
Monoisotopic Mass:
654.243g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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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