Alnusin

Alnusin
Identifikacija
CAS registarski broj 78836-99-4 DaY
PubChem[1][2] 5281709
ChemSpider[3] 4445026 DaY
Jmol-3D slike Slika 1
SMILES

OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc4c(O)cc5C(=O)Oc6c(O)c(O)cc(C(=O)O[C@H]2[C@@H]7OC(=O)c8cc(O)c(O)c(O)c8c9c(O)c(O)c(O)cc9C(=O)O[C@@H]17)c6c5c4O

InChI

InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1 DaY
Kod: OAZHOQDMOPZBMN-RBKPYHMISA-N DaY

InChI=1/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/t17-,32-,34+,35-,41?/m1/s1

Svojstva
Molekulska formula C41H26O26
Molarna masa 934.63 g mol−1



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

Infobox references

Alnusin je organsko jedinjenje, koje sadrži 41 atom ugljenika i ima molekulsku masu od 934,630 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 26
Broj donora vodonika 14
Broj rotacionih veza 0
Particioni koeficijent[4] (ALogP) 3,1
Rastvorljivost[5] (logS, log(mol/L)) 0,9
Polarna površina[6] (PSA, Å2) 433,2

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. ↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846.  edit
  4. ↑ 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. 
  5. ↑ 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. 
  6. ↑ 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

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