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PNU-103017 50mg

CAT: 0628-A13598-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A13598-50Size:50 mg
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CAS Number
166335-18-8

Chemical Information

Pnu 103017

an HIV aspartyl protease inhibitor; structure in first source

CAS Number166335-18-8
PubChem CID54692909
IUPAC Name4-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
Molecular FormulaC28H28N2O5S
Molecular Weight504.6
XLogP5.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity1070
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C#N)O
InChI
InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2
InChIKey
VCYQENLVFRTJIC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pnu 103017
CAS: 166335-18-8
CID: 54692909
Formula: C28H28N2O5S
MW: 504.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.6
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass504.17189317
Monoisotopic Mass504.17189317
Topological Polar Surface Area125 Ų
Heavy Atom Count36
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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