Smitilbin

Identifikacija

CAS registarski broj

222846-33-5^Y

PubChem^[1]^[2]

9889962

Jmol-3D slike

Slika 1

SMILES

CC1OC(OC2C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)cc(O)c4)C(O)C(O)C1OC[C@@H]5O[C@@H](OC6C(Oc7cc(O)cc(O)c7C6=O)c8cc(O)cc(O)c8)[C@H](O)[C@H](O)C5O

InChI
InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H,12H2,1H3/t13?,26-,29?,32+,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-/m0/s1^Y Kod: YQNGUELNPKCVHT-XMPUZTMESA-N^Y

Svojstva

Molekulska formula

C₄₂H₄₂O₂₂

Molarna masa

898.77 g mol⁻¹

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

Infobox references

Smitilbin je organsko jedinjenje, koje sadrži 42 atoma ugljenika i ima molekulsku masu od 898,770 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	22
Broj donora vodonika	13
Broj rotacionih veza	9
Particioni koeficijent^[3] (ALogP)	1,1
Rastvorljivost^[4] (logS, log(mol/L))	-3,1
Polarna površina^[5] (PSA, Å²)	361,7

↑ 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.