Selamektin

Selamektin
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	220119-17-5^Y
ATCvet kod	QP54AA05 (WHO)
PubChem	CID 9578507
ChemSpider	16739776^Y
UNII	A2669OWX9N^Y
ChEMBL	CHEMBL160777^Y
Hemijski podaci
Formula	C₄₉H₇₄O₁₄
Molarna masa	887,103
SMILES CC[C@H](C)[C@H]1O[C@]2(C[C@@H]3C[C@@H](C\C=C(/C)\C(O[C@H]4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](OC)C(=C[C@@H](C(=O)O3)[C@@]67O)C)O2)C=C[C@@H]1C
InChI InChI=1S/C49H74O14/c1-12-26(2)43-29(5)18-19-48(63-43)24-35-21-34(62-48)17-16-28(4)42(60-40-23-38(54-10)45(32(8)58-40)61-39-22-37(53-9)41(50)31(7)57-39)27(3)14-13-15-33-25-56-46-44(55-11)30(6)20-36(47(51)59-35)49(33,46)52/h13-16,18-20,26-27,29,31-32,34-46,50,52H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42?,43+,44+,45?,46+,48-,49-/m0/s1^Y Key:AFSHKCWTGFDXJR-CQNVDOJISA-N^Y

Selamektin je organsko jedinjenje, koje sadrži 49 atoma ugljenika i ima molekulsku masu od 887,103 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	2
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	5,1
Rastvorljivost^[2] (logS, log(mol/L))	-8,8
Polarna površina^[3] (PSA, Å²)	159,1

^ 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.