Gitoformat

Gitoformat
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	10176-39-3^Y
ATC kod	C01AA09 (WHO)
PubChem	CID 65598
UNII	B69U29O7J9^Y
KEGG	D07147^Y
Sinonimi	Gitoxin 3',3'',3''',4''',16-pentaformate
Hemijski podaci
Formula	C₄₆H₆₄O₁₉
Molarna masa	920,989
SMILES CC1OC(CC(OC=O)C1OC=O)OC2C(C)OC(CC2OC=O)OC3C(C)OC(CC3OC=O)OC4CCC5(C)C(CCC6C5CCC7(C)C(C(CC67O)OC=O)C8=CC(=O)OC8)C4
InChI InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3^Y Key:DOMHWKQEPDYUQX-UHFFFAOYSA-N^Y

Gitoformat je organsko jedinjenje, koje sadrži 46 atoma ugljenika i ima molekulsku masu od 920,989 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	19
Broj donora vodonika	1
Broj rotacionih veza	17
Particioni koeficijent^[1] (ALogP)	3,3
Rastvorljivost^[2] (logS, log(mol/L))	-7,0
Polarna površina^[3] (PSA, Å²)	233,4

^ 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.