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Gramicidin S 2HCl

CAT: 0013-GTR19240898-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240898-01Size:50 mg
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Description
Gramicidin S dihydrochloride is a potent cyclic peptide antibiotic effective against planktonic cells and established biofilms of drug-resistant pathogens like Enterococcus faecalis. Its mechanism involves membrane disruption and intracellular nucleotide binding, including ppGpp. Demonstrated efficacy in endodontic research, it is a valuable tool for in vitro anti-biofilm studies and investigating persistent infections.
CAS Number
15207-30-4
Smiles
O=C1N2[C@] (CCC2) ([H]) C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@@H] (C (N3[C@] (CCC3) ([H]) C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@@H]1CC4=CC=CC=C4) =O) CC (C) C) =O) CCCN) =O) C (C) C) =O) =O) CC5=CC=CC=C5) =O) CC (C) C) =O) CCCN) =O) C (C) C) =O.Cl.Cl
Molecular Formula
C60H94Cl2N12O10
Molecular Weight
1214.37
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Gramicidin S dihydrochloride
CAS Number15207-30-4
PubChem CID167261
IUPAC Name(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride
Molecular FormulaC60H94Cl2N12O10
Molecular Weight1214.4
Topological Polar Surface Area325
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Heavy Atom Count84
Formal Charge0
Complexity2020
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5.Cl.Cl
InChI
InChI=1S/C60H92N12O10.2ClH/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43;;/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77);2*1H/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-;;/m0../s1
InChIKey
KCUAVDXLFXNGDG-MZFDKZDRSA-N
Chemical Structure
2D Structure
2D structure of Gramicidin S dihydrochloride
CAS: 15207-30-4
CID: 167261
Formula: C60H94Cl2N12O10
MW: 1214.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1214.4
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count12
Rotatable Bond Count16
Exact Mass1212.6592926
Monoisotopic Mass1212.6592926
Topological Polar Surface Area325 Ų
Heavy Atom Count84
Formal Charge0
Complexity2020
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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