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197915-27-8 | 2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(2-hydroxyethoxy)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-phenyl-6-(2-phenylethyl)-
CAS No: 197915-27-8 Catalog No: AG002B69 MDL No:
Product Description
Catalog Number:
AG002B69
Chemical Name:
2H-Pyran-2-one, 3-[[2-(1,1-dimethylethyl)-4-(2-hydroxyethoxy)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-phenyl-6-(2-phenylethyl)-
CAS Number:
197915-27-8
Molecular Formula:
C32H36O5S
Molecular Weight:
532.6902
IUPAC Name:
5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-3H-pyran-6-one
InChI:
InChI=1S/C32H36O5S/c1-22-19-28(25(31(2,3)4)20-27(22)36-18-17-33)38-29-26(34)21-32(37-30(29)35,24-13-9-6-10-14-24)16-15-23-11-7-5-8-12-23/h5-14,19-20,33-34H,15-18,21H2,1-4H3
InChI Key:
QRKWQCOYAKDIIZ-UHFFFAOYSA-N
SMILES:
OCCOc1cc(c(cc1C)SC1=C(O)CC(OC1=O)(CCc1ccccc1)c1ccccc1)C(C)(C)C
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.228g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
532.695g/mol
Monoisotopic Mass:
532.228g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
Literature
| Title | Journal |
|---|---|
| Nonpeptidic HIV protease inhibitors possessing excellent antiviral activities and therapeutic indices. PD 178390: a lead HIV protease inhibitor. | Bioorganic & medicinal chemistry 19991201 |
| Synthesis of 5,6-dihydro-4-hydroxy-2-pyrones as HIV-1 protease inhibitors: the profound effect of polarity on antiviral activity. | Journal of medicinal chemistry 19971107 |
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