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NCX-6560

CAT: 0013-GTR19196967-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196967-02Size:50 mg
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Description
NCX-6560
CAS Number
803728-45-2
Field of Research
Immunology & Inflammation
Smiles
C (NC1=CC=CC=C1) (=O) C=2C (=C (N (CC[C@H] (C[C@H] (CC (OCCCCON (=O) =O) =O) O) O) C2C (C) C) C3=CC=C (F) C=C3) C4=CC=CC=C4
Molecular Formula
C37H42FN3O8
Molecular Weight
675.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ncx-6560
CAS Number803728-45-2
PubChem CID11239321
IUPAC Name4-nitrooxybutyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC37H42FN3O8
Molecular Weight675.7
XLogP6.3
Topological Polar Surface Area156
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count49
Formal Charge0
Complexity1010
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OCCCCO[N+](=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C37H42FN3O8/c1-25(2)35-34(37(45)39-29-13-7-4-8-14-29)33(26-11-5-3-6-12-26)36(27-15-17-28(38)18-16-27)40(35)20-19-30(42)23-31(43)24-32(44)48-21-9-10-22-49-41(46)47/h3-8,11-18,25,30-31,42-43H,9-10,19-24H2,1-2H3,(H,39,45)/t30-,31-/m1/s1
InChIKey
QBBIDMMGINYIJJ-FIRIVFDPSA-N
Chemical Structure
2D Structure
2D structure of Ncx-6560
CAS: 803728-45-2
CID: 11239321
Formula: C37H42FN3O8
MW: 675.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight675.7
XLogP36.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass675.29559347
Monoisotopic Mass675.29559347
Topological Polar Surface Area156 Ų
Heavy Atom Count49
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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