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Anti-MRSA agent 12

CAT: 0931-T88562-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88562-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2314380-76-0
Target
Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology
Bioactivity
Anti-MRSA agent 12 (Compound SM-5) is an antibiotic that exhibits antibacterial activity, with minimum inhibitory concentrations (MICs) of 7.81 μM for both Staphylococcus aureus and S. epidermidis, and 62.5 μM for Escherichia coli. Additionally, it inhibits methicillin-resistant S. aureus (MRSA) by preventing the formation of biofilms.
Smiles
O=C(OCC)CC1=C2C=3C=CC=C(OC)C3CCC2=C4N1CC=5C=CC=CC5NC4C6=CC=C(Cl)C=C6
Molecular Formula
C31H29ClN2O3
Molecular Weight
513.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anti-MRSA agent 12
CAS Number2314380-76-0
PubChem CID172419449
IUPAC Nameethyl 2-[22-(4-chlorophenyl)-6-methoxy-13,21-diazapentacyclo[11.9.0.02,11.05,10.015,20]docosa-1,5(10),6,8,11,15,17,19-octaen-12-yl]acetate
Molecular FormulaC31H29ClN2O3
Molecular Weight513.0
XLogP6.3
Topological Polar Surface Area52.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity788
SMILES
CCOC(=O)CC1=C2C(=C3N1CC4=CC=CC=C4NC3C5=CC=C(C=C5)Cl)CCC6=C2C=CC=C6OC
InChI
InChI=1S/C31H29ClN2O3/c1-3-37-28(35)17-26-29-23-8-6-10-27(36-2)22(23)15-16-24(29)31-30(19-11-13-21(32)14-12-19)33-25-9-5-4-7-20(25)18-34(26)31/h4-14,30,33H,3,15-18H2,1-2H3
InChIKey
NJEKTBZSRRBDHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anti-MRSA agent 12
CAS: 2314380-76-0
CID: 172419449
Formula: C31H29ClN2O3
MW: 513.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight513.0
XLogP36.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass512.1866705
Monoisotopic Mass512.1866705
Topological Polar Surface Area52.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity788
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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