Laudeksijum metilsulfat

Laudeksijum metilsulfat
Klinički podaci

Drugs.com	metilsulfate.html Monografija
Identifikatori
CAS broj	3253-60-9^Y
ATC kod	None
PubChem	CID 18618
UNII	D067KDG4NU^Y
Sinonimi	Laudolissin
Hemijski podaci
Formula	C₅₄H₈₀N₂O₁₆S₂
Molarna masa	1077,347
SMILES COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCCCCCCCC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
InChI InChI=1S/C52H74N2O8.2CH4O4S/c1-53(27-23-39-33-49(59-7)51(61-9)35-41(39)43(53)29-37-19-21-45(55-3)47(31-37)57-5)25-17-15-13-11-12-14-16-18-26-54(2)28-24-40-34-50(60-8)52(62-10)36-42(40)44(54)30-38-20-22-46(56-4)48(32-38)58-6;21-5-6(2,3)4/h19-22,31-36,43-44H,11-18,23-30H2,1-10H3;21H3,(H,2,3,4)/q+2;;/p-2^Y Key:LADQAYSLFLCKOD-UHFFFAOYSA-L^Y

Laudeksijum metilsulfat je organsko jedinjenje, koje sadrži 54 atoma ugljenika i ima molekulsku masu od 1077,347 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	16
Broj donora vodonika	0
Broj rotacionih veza	25
Particioni koeficijent^[1] (ALogP)	2,6
Rastvorljivost^[2] (logS, log(mol/L))	-21,3
Polarna površina^[3] (PSA, Å²)	223,4

^ 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.