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Ferrocin A

CAT: 0931-TN10383-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10383-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114550-08-2
Target
Antibacterial, Antibiotic, SARS-CoV
Related Pathways
Microbiology/Virology
Bioactivity
Ferrocin A is a lipopeptide compound that targets the SARS-CoV-2 RNA-dependent RNA polymerase (nsp12) . It binds stably to nsp12 and, by chelating iron, reduces the concentration of free iron in the environment. This action inhibits bacterial growth by preventing the acquisition of essential metal cations. As an iron-chelating antiviral agent, Ferrocin A is applicable for research in COVID-19 and bacterial infections.
Smiles
O=C1OCC(NC(=O)CC=CCCCCCC)C(=O)NC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC3C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC1)CCCN4[O-][Fe+3]56(O=C4C)(O=C(N([O-]5)CCC2)C)O=C(N([O-]6)CCC3)C)C)CO)C(C)C
Molecular Formula
C51H82FeN13O19
Molecular Weight
1237.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ferrocin A

Ferrocin A is a cyclodepsipeptide.

CAS Number114550-08-2
PubChem CID139587461
IUPAC Nameiron(3+);(Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(oxido)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
Molecular FormulaC51H84FeN13O18
Molecular Weight1223.1
Topological Polar Surface Area451
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Heavy Atom Count83
Formal Charge0
Complexity2180
SMILES
CCCCCC/C=C\CC(=O)N[C@H]1COC(=O)CNC(=O)C(NC(=O)CNC(=O)[C@@H](NCC(NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)C(NC1=O)CCCN(C(=O)C)[O-])C(C)C)CO)CCCN(C(=O)C)[O-])C)CCCN(C(=O)C)[O-].[Fe+3]
InChI
InChI=1S/C51H84N13O18.Fe/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68;/h13-14,31-32,36-40,45,52,65H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71);/q-3;+3/b14-13-;/t32-,36?,37?,38?,39-,40-,45+;/m0./s1
InChIKey
GAPCDFHDLGNEMA-QKILJWLESA-N
Chemical Structure
2D Structure
2D structure of Ferrocin A
CAS: 114550-08-2
CID: 139587461
Formula: C51H84FeN13O18
MW: 1223.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1223.1
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count19
Rotatable Bond Count22
Exact Mass1222.540663
Monoisotopic Mass1222.540663
Topological Polar Surface Area451 Ų
Heavy Atom Count83
Formal Charge0
Complexity2180
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19255925-01Ferrocin A
HY-N14354Ferrocin B

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