Retigerinska kiselina B : Osobine, Reference, Literatura, Spoljašnje veze Wikipedia, slobodna enciklopedija

Retigerinska kiselina B

Identifikacija

PubChem^[1]^[2]

53319374

Jmol-3D slike

Slika 1

SMILES

CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]3(C)[C@H]4CC[C@H]5[C@@](C)([C@@H](O)[C@H](O)C[C@]5(C(=O)O)C4=CC[C@@]23C)C(=O)O

InChI
InChI=1S/C30H46O6/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6,24(33)34)23(32)20(31)15-30(22,25(35)36)19(18)11-12-28(21,27)5/h11,16-18,20-23,31-32H,7-10,12-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,18+,20-,21-,22+,23+,26-,27-,28+,29+,30+/m1/s1^Y Kod: XVMVGCGRZAZPIF-QOYIRNJZSA-N^Y

Svojstva

Molekulska formula

C₃₀H₄₆O₆

Molarna masa

502.68 g mol⁻¹

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

Infobox references

Retigerinska kiselina B je organsko jedinjenje, koje sadrži 30 atoma ugljenika i ima molekulsku masu od 502,683 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	4
Broj rotacionih veza	3
Particioni koeficijent^[3] (ALogP)	4,7
Rastvorljivost^[4] (logS, log(mol/L))	-7,1
Polarna površina^[5] (PSA, Å²)	115,1

↑ 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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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.