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1141510-06-6 molecular structure
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N-hydroxy-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide

ChemBase ID: 171378
Molecular Formular: C31H33F3N2O6S
Molecular Mass: 618.6637296
Monoisotopic Mass: 618.20114245
SMILES and InChIs

SMILES:
c1(cccc(c1)N(S(=O)(=O)c1ccc(cn1)C(F)(F)F)O)[C@H](C1=C(C[C@](OC1=O)(CCc1ccccc1)CCC)O)CC
Canonical SMILES:
CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)N(S(=O)(=O)c1ccc(cn1)C(F)(F)F)O)CC)O
InChI:
InChI=1S/C31H33F3N2O6S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)42-30)25(4-2)22-11-8-12-24(18-22)36(39)43(40,41)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,37,39H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1
InChIKey:
YEVFABAGWJZFRK-FYBSXPHGSA-N

Cite this record

CBID:171378 http://www.chembase.cn/molecule-171378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-hydroxy-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide
IUPAC Traditional name
N-hydroxy-N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide
Synonyms
N-[3-[(1R)-1-[(6R)-5,6-Dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-N-hydroxy-5-(trifluoromethyl)-2-pyridinesulfonamide
N-Hydroxy Tipranavir
CAS Number
1141510-06-6
PubChem SID
164227288
PubChem CID
71749379

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H965500 external link Add to cart
PubChem 71749379 external link
Data Source Data ID Price
TRC
H965500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71749379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.854857  H Acceptors
H Donor LogD (pH = 5.5) 7.116728 
LogD (pH = 7.4) 6.481892  Log P 7.135494 
Molar Refractivity 156.3369 cm3 Polarizability 59.930466 Å3
Polar Surface Area 117.03 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H965500 external link
A potential metabolite of Tipranavir.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Wu, J.C., Biochemistry, 30, 2022 (1991)
  • • Mehandru, S., et al.: Expert Opin. Invest. Drugs, 12, 1821 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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