Gantakurijum hlorid

Gantakurijum hlorid
Klinički podaci

Drugs.com	chloride.html Monografija
Identifikatori
CAS broj	213998-46-0^Y
ATC kod	None
PubChem	CID 10772467
UNII	LEY8QK99UR^Y
Hemijski podaci
Formula	C₅₃H₆₉Cl₃N₂O₁₄
Molarna masa	1064,479
SMILES [Cl-].[Cl-].COc1cc2CC[N@@+](C)(CCCOC(=O)\C(=C\C(=O)OCCC[N@@+]3(C)CCc4cc(OC)c(OC)cc4[C@@H]3c5cc(OC)c(OC)c(OC)c5)\Cl)[C@H](Cc6cc(OC)c(OC)c(OC)c6)c2cc1OC
InChI InChI=1S/C53H69ClN2O14.2ClH/c1-55(19-15-34-26-41(59-3)43(61-5)30-37(34)40(55)23-33-24-45(63-7)51(67-11)46(25-33)64-8)17-13-22-70-53(58)39(54)32-49(57)69-21-14-18-56(2)20-16-35-27-42(60-4)44(62-6)31-38(35)50(56)36-28-47(65-9)52(68-12)48(29-36)66-10;;/h24-32,40,50H,13-23H2,1-12H3;2*1H/q+2;;/p-2/b39-32-;;/t40-,50+,55-,56+;;/m1../s1^Y Key:SDIFKXLSGXCGEN-WJUBNSBASA-L^Y

Gantakurijum hlorid je organsko jedinjenje, koje sadrži 53 atoma ugljenika i ima molekulsku masu od 1064,479 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	0
Broj rotacionih veza	25
Particioni koeficijent^[1] (ALogP)	-0,1
Rastvorljivost^[2] (logS, log(mol/L))	-15,2
Polarna površina^[3] (PSA, Å²)	221,9

^ 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.