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Anti-inflammatory agent 104

CAT: 0931-T212258-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212258-01Size:10 mg
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CAS Number
382630-23-1
Target
TNF
Related Pathways
Apoptosis
Bioactivity
Anti-inflammatory agent 104 (Compound 26) is an anti-inflammatory compound. It inhibits TNF-α synthesis and release in the U937 human macrophage cell line with an IC50 of 0.024 nM. Additionally, Anti-inflammatory agent 104 reduces eosinophil levels in rat lungs by 63%.
Smiles
O(C(=O)C1=C(C)C=CS1)[C@@]2(C(OC)=O)[C@]3(C)[C@@](C[C@H]2C)([C@]4([C@](Cl)([C@@H](O)C3)[C@]5(C)C([C@@H](F)C4)=CC(=O)C=C5)[H])[H]
Molecular Formula
C28H32ClFO6S
Molecular Weight
551.07
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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] 3-methylthiophene-2-carboxylate
CAS Number382630-23-1
PubChem CID9959261
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] 3-methylthiophene-2-carboxylate
Molecular FormulaC28H32ClFO6S
Molecular Weight551.1
XLogP5.1
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity1090
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=C(C=CS5)C)C)O)Cl)C)F
InChI
InChI=1S/C28H32ClFO6S/c1-14-7-9-37-22(14)23(33)36-28(24(34)35-5)15(2)10-17-18-12-20(30)19-11-16(31)6-8-25(19,3)27(18,29)21(32)13-26(17,28)4/h6-9,11,15,17-18,20-21,32H,10,12-13H2,1-5H3/t15-,17+,18+,20+,21+,25+,26+,27+,28+/m1/s1
InChIKey
HIPWSQSREBIBSE-HFYPQKGZSA-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] 3-methylthiophene-2-carboxylate
CAS: 382630-23-1
CID: 9959261
Formula: C28H32ClFO6S
MW: 551.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight551.1
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass550.1592158
Monoisotopic Mass550.1592158
Topological Polar Surface Area118 Ų
Heavy Atom Count37
Formal Charge0
Complexity1090
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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