Gramicidin S

Gramicidin S
Klinički podaci

Drugs.com	S.html Monografija
Identifikatori
CAS broj	113-73-5^Y
ATC kod	None
PubChem	CID 73357
ChemSpider	66085^Y
ChEBI	CHEBI:5530^Y
ChEMBL	CHEMBL373496^Y
Hemijski podaci
Formula	C₆₀H₉₂N₁₂O₁₀
Molarna masa	1141,447
SMILES CC(C)C[C@@H]1\N=C(\O)/[C@H](CCCN)\N=C(\O)/[C@@H](\N=C(\O)/[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)\N=C(\O)/[C@H](CC(C)C)\N=C(\O)/[C@H](CCCN)\N=C(\O)/[C@@H](\N=C(/O)\[C@@H]4CCCN4C(=O)[C@@H](Cc5ccccc5)\N=C/1\O)C(C)C)C(C)C
InChI InChI=1S/C60H92N12O10/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)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1^Y Key:IUAYMJGZBVDSGL-XNNAEKOYSA-N^Y

Gramicidin S je organsko jedinjenje, koje sadrži 60 atoma ugljenika i ima molekulsku masu od 1141,447 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	20
Broj donora vodonika	10
Broj rotacionih veza	16
Particioni koeficijent^[1] (ALogP)	7,7
Rastvorljivost^[2] (logS, log(mol/L))	-13,6
Polarna površina^[3] (PSA, Å²)	353,4

^ Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o.
^ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t.
^ Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.