Daigremontijanin : Osobine, Reference, Literatura, Spoljašnje veze Wikipedia, slobodna enciklopedija

Daigremontijanin

Identifikacija

CAS registarski broj

98205-50-6^Y

PubChem^[1]^[2]

127105

ChemSpider^[3]

112839^Y

Jmol-3D slike

Slika 1

SMILES

CC12O[C@H]3C[C@@H](O1)[C@]4(C=O)[C@H]5[C@H](O)C(=O)[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CC[C@@]4(C3)O2)C7=COC(=O)C=C7

InChI

InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23?,24-,25+,26-/m0/s1^Y
Kod: PHOLEJIIASOWOL-LGELPWFGSA-N^Y

Svojstva

Molekulska formula

C₂₆H₃₀O₉

Molarna masa

486.51 g mol⁻¹

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

Infobox references

Daigremontijanin je organsko jedinjenje, koje sadrži 26 atoma ugljenika i ima molekulsku masu od 486,511 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	2
Broj rotacionih veza	2
Particioni koeficijent^[4] (ALogP)	0,4
Rastvorljivost^[5] (logS, log(mol/L))	-2,8
Polarna površina^[6] (PSA, Å²)	128,6

Reference

↑ 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
↑ 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.
↑ 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
↑ 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.
↑ 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.
↑ 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.