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Anti-inflammatory agent 105

CAT: 0804-HY-177305Size: 1 EachDry Ice: NoHazardous: No
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Description
Anti-inflammatory agent 105 (Compound 12) is an anti-inflammatory compound. The IC50 of Anti-inflammatory agent 105 for the inhibition of TNF-α synthesis and release in the human macrophage cell line U937 is 0.124 nM[1].
CAS Number
382630-14-0
UNSPSC
12352100
Target
TNF Receptor
Related Pathways
Apoptosis
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Smiles
O=C(C1=CC=CO1)O[C@]2([C@@]3([C@@]([C@@]4([H])[C@]([C@H](C3)O)([C@@]5(C([C@H](C4)F)=CC(C=C5)=O)C)Cl)([H])C[C@H]2C)C)C(OC)=O
Molecular Formula
C27H30ClFO7
Molecular Weight
520.97
References & Citations
[1]Sandham DA, et al. Synthesis and biological properties of novel glucocorticoid androstene C-17 furoate esters. Bioorg Med Chem. 2004 Oct 1;12 (19) :5213-24.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CAS Number382630-14-0
PubChem CID178203453
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
Molecular FormulaC27H30ClFO7
Molecular Weight521.0
XLogP4.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity1060
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)OC)OC(=O)C5=CC=CO5)C)O)Cl)C)F
InChI
InChI=1S/C27H30ClFO7/c1-14-10-16-17-12-19(29)18-11-15(30)7-8-24(18,2)26(17,28)21(31)13-25(16,3)27(14,23(33)34-4)36-22(32)20-6-5-9-35-20/h5-9,11,14,16-17,19,21,31H,10,12-13H2,1-4H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
InChIKey
JBXMHSUKOHUKAV-VLSRWLAYSA-N
Chemical Structure
2D Structure
2D structure of [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-6-fluoro-11-hydroxy-17-methoxycarbonyl-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CAS: 382630-14-0
CID: 178203453
Formula: C27H30ClFO7
MW: 521.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.0
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass520.1664091
Monoisotopic Mass520.1664091
Topological Polar Surface Area103 Ų
Heavy Atom Count36
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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