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207735-98-6 | 1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS No: 207735-98-6 Catalog No: AG002J8K MDL No:
Product Description
Catalog Number:
AG002J8K
Chemical Name:
1H-Imidazole-4-sulfonic acid, 1-methyl-, 4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl ester
CAS Number:
207735-98-6
Molecular Formula:
C29H34N2O7S2
Molecular Weight:
586.7195
IUPAC Name:
[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl] 1-methylimidazole-4-sulfonate
InChI:
InChI=1S/C29H34N2O7S2/c1-18-13-24(21(28(2,3)4)14-23(18)38-40(35,36)25-16-31(6)17-30-25)39-26-22(33)15-29(5,37-27(26)34)12-11-19-7-9-20(32)10-8-19/h7-10,13-14,16-17,32-33H,11-12,15H2,1-6H3
InChI Key:
NCBJAFKTDBKUBB-UHFFFAOYSA-N
SMILES:
Oc1ccc(cc1)CCC1(C)CC(=C(C(=O)O1)Sc1cc(C)c(cc1C(C)(C)C)OS(=O)(=O)c1ncn(c1)C)O
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
586.181g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
586.718g/mol
Monoisotopic Mass:
586.181g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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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