Seligueain A

Seligueain A
Identifikacija
CAS registarski broj 152378-18-2 DaY
PubChem[1][2] 132944
Jmol-3D slike Slika 1
SMILES

OC1Cc2c(O)cc(O)c(C3C(O)C(Oc4c3c(O)cc5OC6(Oc7cc(O)cc(O)c7C(C6O)c45)c8ccc(O)cc8)c9ccc(O)cc9)c2OC1c%10ccc(O)cc%10

InChI

InChI=1S/C45H36O15/c46-21-7-1-18(2-8-21)40-30(54)15-25-26(50)16-28(52)34(42(25)57-40)37-35-29(53)17-32-36(43(35)58-41(39(37)55)19-3-9-22(47)10-4-19)38-33-27(51)13-24(49)14-31(33)59-45(60-32,44(38)56)20-5-11-23(48)12-6-20/h1-14,16-17,30,37-41,44,46-56H,15H2 DaY
Kod: PMDYNLFGCCRGRX-UHFFFAOYSA-N DaY

Svojstva
Molekulska formula C45H36O15
Molarna masa 816.76 g mol−1



Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Seligueain A je organsko jedinjenje, koje sadrži 45 atoma ugljenika i ima molekulsku masu od 816,758 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 15
Broj donora vodonika 11
Broj rotacionih veza 4
Particioni koeficijent[3] (ALogP) 6,0
Rastvorljivost[4] (logS, log(mol/L)) -4,8
Polarna površina[5] (PSA, Å2) 259,4

Reference

  1. ↑ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. ↑ Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. ↑ Ghose, A.K., Viswanadhan V.N., and 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. 
  4. ↑ 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. DOI:10.1021/ci000392t. PMID 11749573. 
  5. ↑ 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. DOI:10.1021/jm000942e. PMID 11020286. 

Literatura

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

Spoljašnje veze

Portal Hemija
Seligueain A na Wikimedijinoj ostavi
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