Sorbicilakton A

Identifikacija

PubChem^[1]^[2]

5279576

Jmol-3D slike

Slika 1

SMILES

C\C=C\C=C\C(=C\1/[C@@H]2[C@](C)(NC(=O)\C=C\C(=O)O)C(=O)O[C@]2(C)C(=O)C(=C1O)C)\O

InChI
InChI=1S/C21H23NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-10,17,23,27H,1-4H3,(H,22,24)(H,25,26)/b6-5+,8-7+,10-9+,15-12+/t17-,20+,21+/m1/s1^Y Kod: JACNBJFTXZEQNC-CVHNVBPNSA-N^Y

Svojstva

Molekulska formula

C₂₁H₂₃NO₈

Molarna masa

417.41 g mol⁻¹

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

Infobox references

Sorbicilakton A je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 417,409 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	4
Broj rotacionih veza	5
Particioni koeficijent^[3] (ALogP)	1,2
Rastvorljivost^[4] (logS, log(mol/L))	-4,9
Polarna površina^[5] (PSA, Å²)	150,2

↑ 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.