Jotrolan

Jotrolan
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	79770-24-4^Y
ATC kod	V08AB06 (WHO)
PubChem	CID 3738
UNII	16FL47B687^Y
KEGG	D01714^Y
ChEMBL	CHEMBL1200555^Y
Hemijski podaci
Formula	C₃₇H₄₈I₆N₆O₁₈
Molarna masa	1626,233
SMILES CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c2c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c2I
InChI InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)^Y Key:XUHXFSYUBXNTHU-UHFFFAOYSA-N^Y

Jotrolan je organsko jedinjenje, koje sadrži 37 atoma ugljenika i ima molekulsku masu od 1626,233 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	18
Broj donora vodonika	16
Broj rotacionih veza	24
Particioni koeficijent^[1] (ALogP)	-3,6
Rastvorljivost^[2] (logS, log(mol/L))	-6,9
Polarna površina^[3] (PSA, Å²)	399,8

^ 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.