Mijabenol C

Identifikacija

CAS registarski broj

109605-83-6^Y

Jmol-3D slike

Slika 1

SMILES

Oc1ccc(\C=C\c2cc(O)cc3O[C@@H]([C@@H](c4cc(O)c5O[C@H]([C@H](c6cc(O)cc(O)c6)c5c4)c7ccc(O)cc7)c23)c8ccc(O)cc8)cc1

InChI
InChI=1S/C42H32O9/c43-28-9-2-22(3-10-28)1-4-25-15-33(48)21-36-38(25)39(41(50-36)24-7-13-30(45)14-8-24)27-18-34-37(26-16-31(46)20-32(47)17-26)40(51-42(34)35(49)19-27)23-5-11-29(44)12-6-23/h1-21,37,39-41,43-49H/b4-1+/t37-,39+,40+,41-/m1/s1^Y Kod: OBOUYBKGROJMIK-XRBKDVKHSA-N^Y

Svojstva

Molekulska formula

C₄₂H₃₂O₉

Molarna masa

680.7 g mol⁻¹

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

Infobox references

Mijabenol C je organsko jedinjenje, koje sadrži 42 atoma ugljenika i ima molekulsku masu od 680,698 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	7
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	8,2
Rastvorljivost^[2] (logS, log(mol/L))	-9,4
Polarna površina^[3] (PSA, Å²)	160,1

↑ 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.

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.