Elagitanin maline

Elagitanin maline
Identifikacija

3D model (Jmol)	interaktivna slika
ChemSpider	28190825^Y

SMILES Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c(O)c(O)c(O)c(Oc6cc(cc(O)c6O)C(=O)O[C@@H]7O[C@@H]8COC(=O)c9cc(O)c(O)c(O)c9c%10c(O)c(O)c(O)c(O[C@@H]%11O[C@@H]%12COC(=O)c%13cc(O)c(O)c(O)c%13c%14c(O)c(O)c(O)cc%14C(=O)O[C@H]%12[C@@H]%15OC(=O)c%16cc(O)c(O)c(O)c%16c%17c(O)c(O)c(O)cc%17C(=O)O[C@@H]%11%15)c%10C(=O)O[C@H]8[C@@H]%18OC(=O)c%19cc(O)c(O)c(O)c%19c%20c(O)c(O)c(O)cc%20C(=O)O[C@@H]7%18)c5C(=O)O[C@H]3[C@@H]%21OC(=O)c%22cc(O)c(O)c(O)c%22c%23c(O)c(O)c(O)cc%23C(=O)O[C@@H]2%21
Svojstva
Hemijska formula	C₁₁₆H₇₆O₇₄
Molarna masa	2653,800
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

Elagitanin maline je organsko jedinjenje, koje sadrži 116 atoma ugljenika i ima molekulsku masu od 2653,800 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	74
Broj donora vodonika	41
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	9,3
Rastvorljivost^[2] (logS, log(mol/L))	10,2
Polarna površina^[3] (PSA, Å²)	1243,8

^ 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.

Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882.