Trokserutin

Trokserutin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	7085-55-4^Y
ATC kod	C05CA04 (WHO)
PubChem	CID 9896814
UNII	7Y4N11PXO8^Y
Sinonimi	Hydroxyethylrutoside (HER) Pherarutin Trihydroxyethylrutin 3',4',7-Tris[O-(2-hydroxyethyl)]rutin
Hemijski podaci
Formula	C₃₃H₄₂O₁₉
Molarna masa	742,675
SMILES C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChI InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21-,23-,24-,26+,27+,28+,29-,32-,33+/m1/s1^Y Key:IYVFNTXFRYQLRP-DHFYDZHKSA-N^Y

Trokserutin je organsko jedinjenje, koje sadrži 33 atoma ugljenika i ima molekulsku masu od 742,675 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	19
Broj donora vodonika	10
Broj rotacionih veza	15
Particioni koeficijent^[1] (ALogP)	-2,1
Rastvorljivost^[2] (logS, log(mol/L))	-1,8
Polarna površina^[3] (PSA, Å²)	293,2

^ 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.