Kornusin E

Identifikacija

PubChem^[1]^[2]

25201832

Jmol-3D slike

Slika 1

SMILES

Oc1cc(cc(O)c1O)C(=O)O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4c5c([O-])c(Oc6cc(cc(O)c6[O-])C(=O)O[C@H]7[C@H](OC(=O)c8cc(O)c(O)c(O)c8)O[C@@H]9COC(=O)c%10cc(O)c(O)c(O)c%10c%11c(O)c(O)c(O)cc%11C(=O)O[C@H]9[C@@H]7OC(=O)c%12cc(O)c(O)c(O)c%12)c(O)cc5C(=O)O[C@H]3[C@H](OC(=O)c%13cc(O)c(O)c(O)c%13)[C@H]2OC(=O)c%14cc(O)c(O)c(O)c%14

InChI

InChI=1S/C82H58O51/c83-29-1-19(2-30(84)51(29)98)71(111)128-67-66-46(124-81(132-75(115)22-7-35(89)54(101)36(90)8-22)69(67)130-73(113)21-5-33(87)53(100)34(88)6-21)18-122-78(118)26-14-41(95)58(105)61(108)48(26)50-28(80(120)127-66)16-43(97)64(63(50)110)123-44-12-24(11-39(93)56(44)103)74(114)131-70-68(129-72(112)20-3-31(85)52(99)32(86)4-20)65-45(125-82(70)133-76(116)23-9-37(91)55(102)38(92)10-23)17-121-77(117)25-13-40(94)57(104)60(107)47(25)49-27(79(119)126-65)15-42(96)59(106)62(49)109/h1-16,45-46,65-70,81-110H,17-18H2/p-2/t45-,46-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1^Y
Kod: LXPDKGXZXITTJG-LATFJNLWSA-L^Y

Svojstva

Molekulska formula

C₈₂H₅₆O₅₁

Molarna masa

1857.29 g mol⁻¹

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

Infobox references

Kornusin E je organsko jedinjenje, koje sadrži 82 atoma ugljenika i ima molekulsku masu od 1857,291 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	51
Broj donora vodonika	26
Broj rotacionih veza	20
Particioni koeficijent^[3] (ALogP)	6,3
Rastvorljivost^[4] (logS, log(mol/L))	0,8
Polarna površina^[5] (PSA, Å²)	862,8

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.
↑ 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.