Estradiol undecilat

Estradiol undecilat
Klinički podaci

Drugs.com	undecylate.html Monografija
Identifikatori
CAS broj	3571-53-7^Y
ATC kod	None
PubChem	CID 19135
ChemSpider	18055^Y
Sinonimi	17β-Estradiol-17-undecanoate
Hemijski podaci
Formula	C₂₉H₄₄O₃
Molarna masa	440,658
SMILES CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]12C
InChI InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29-/m1/s1^Y Key:TXHUMRBWIWWBGW-DMYSPCIHSA-N^Y

Estradiol undecilat je organsko jedinjenje, koje sadrži 29 atoma ugljenika i ima molekulsku masu od 440,658 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	11
Particioni koeficijent^[1] (ALogP)	8,5
Rastvorljivost^[2] (logS, log(mol/L))	-9,4
Polarna površina^[3] (PSA, Å²)	46,5

^ 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.