Eleuterobin

Identifikacija

PubChem^[1]^[2]

6918335

Jmol-3D slike

Slika 1

SMILES

CO[C@@]12O[C@@](C)(C=C1)[C@H](C[C@@H]3[C@H](\C=C/2\CO[C@@H]4OC[C@@H](O)[C@@H](O)[C@@H]4OC(=O)C)[C@H](CC=C3C)C(C)C)OC(=O)\C=C\c5cn(C)cn5

InChI
InChI=1S/C35H48N2O10/c1-20(2)25-10-8-21(3)26-15-29(46-30(40)11-9-24-16-37(6)19-36-24)34(5)12-13-35(42-7,47-34)23(14-27(25)26)17-43-33-32(45-22(4)38)31(41)28(39)18-44-33/h8-9,11-14,16,19-20,25-29,31-33,39,41H,10,15,17-18H2,1-7H3/b11-9+,23-14-/t25-,26+,27-,28-,29+,31-,32+,33-,34+,35-/m1/s1^Y Kod: XOPYFXBZMVTEJF-PDACKIITSA-N^Y

Svojstva

Molekulska formula

C₃₅H₄₈N₂O₁₀

Molarna masa

656.76 g mol⁻¹

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

Infobox references

Eleuterobin je organsko jedinjenje, koje sadrži 35 atoma ugljenika i ima molekulsku masu od 656,763 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	11
Broj donora vodonika	2
Broj rotacionih veza	11
Particioni koeficijent^[3] (ALogP)	3,2
Rastvorljivost^[4] (logS, log(mol/L))	-7,1
Polarna površina^[5] (PSA, Å²)	147,8

↑ 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.
↑ 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.

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Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.