Zotarolimus : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Zotarolimus

Zotarolimus
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	221877-54-9^Y
ATC kod	none
ChemSpider	21468821^Y
UNII	H4GXR80IZE^Y
KEGG	D06669^Y
ChEMBL	CHEMBL1614661^Y
Sinonimi	(42S)-42-Deoxy-42-(1H-tetrazol-1-yl)-rapamycin
Hemijski podaci
Formula	C₅₂H₇₉N₅O₁₂
Molarna masa	966,210
SMILES CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@@H]1n5cnnn5
InChI InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52+/m1/s1^Y Key:CGTADGCBEXYWNE-BVVKUBRXSA-N^Y

Fizički podaci
Rastvorljivost u vodi	sciencedirect.com /> mg/mL (20 °C)

Zotarolimus je organsko jedinjenje, koje sadrži 52 atoma ugljenika i ima molekulsku masu od 966,210 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	15
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	5,8
Rastvorljivost^[2] (logS, log(mol/L))	-11,1
Polarna površina^[3] (PSA, Å²)	218,8

^ 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.