Nufarin A

Nufarin A
Identifikacija
CAS registarski broj 81956-07-2 DaY
PubChem[1][2] 158198
Jmol-3D slike Slika 1
SMILES

Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C5OC(=O)c6cc(O)c(O)c(O)c6c7c(O)c(O)c(O)cc7C(=O)OC25

InChI

InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)62-9-23-33-34(65-40(61)14-8-22(49)30(54)32(56)25(14)24-13(39(60)64-33)7-21(48)29(53)31(24)55)35(66-37(58)11-3-17(44)27(51)18(45)4-11)41(63-23)67-38(59)12-5-19(46)28(52)20(47)6-12/h1-8,23,33-35,41-56H,9H2 DaY
Kod: ZQYQKZCDCFVYLV-UHFFFAOYSA-N DaY

Svojstva
Molekulska formula C41H30O26
Molarna masa 938.66 g mol−1



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

Infobox references

Nufarin A je organsko jedinjenje, koje sadrži 41 atom ugljenika i ima molekulsku masu od 938,661 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 26
Broj donora vodonika 15
Broj rotacionih veza 10
Particioni koeficijent[3] (ALogP) 3,8
Rastvorljivost[4] (logS, log(mol/L)) -0,8
Polarna površina[5] (PSA, Å2) 444,2

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
Nufarin A na Wikimedijinoj ostavi
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