Metildigoksin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Metildigoksin

Metildigoksin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	30685-43-9^Y
ATC kod	C01AA08 (WHO)
PubChem	CID 443946
ChemSpider	392000^Y
UNII	I7GG1YUC5V^Y
Sinonimi	4-[(3S,5R,8R,9S,10S,12R,13S,14S)-12,14-Dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-methoxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
Hemijski podaci
Formula	C₄₂H₆₆O₁₄
Molarna masa	794,965
SMILES CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@@]7(C)[C@H](CC[C@@]67O)C8=CC(=O)OC8)C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
InChI InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-/m1/s1^Y Key:IYJMSDVSVHDVGT-YDKNPSMNSA-N^Y

Metildigoksin je organsko jedinjenje, koje sadrži 42 atoma ugljenika i ima molekulsku masu od 794,965 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	5
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	2,4
Rastvorljivost^[2] (logS, log(mol/L))	-5,6
Polarna površina^[3] (PSA, Å²)	192,1

^ 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.