Punikakortein A

Identifikacija

ChemSpider^[1]

16738325^Y

Jmol-3D slike

Slika 1

SMILES

OC[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c4c(O)c(O)c(O)c5[C@H](O)[C@@H]2OC(=O)c45

InChI

InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1^Y
Kod: TXPZOUVETLGUPE-MEZSAOBOSA-N^Y

Svojstva

Molekulska formula

C₂₇H₂₂O₁₈

Molarna masa

634.45 g mol⁻¹

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

Infobox references

Punikakortein A je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 634,453 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	18
Broj donora vodonika	12
Broj rotacionih veza	6
Particioni koeficijent^[2] (ALogP)	0,5
Rastvorljivost^[3] (logS, log(mol/L))	0,2
Polarna površina^[4] (PSA, Å²)	321,6

Reference

↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ 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.