Koprostanol : Osobine, Reference, Literatura, Spoljašnje veze Wikipedia, slobodna enciklopedija

Koprostanol

Identifikacija

CAS registarski broj

360-68-9^Y

ChemSpider^[1]

19951861^Y

Jmol-3D slike

Slika 1

SMILES

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC(O)[C@@]4(C)[C@H]3CC[C@@]12C

InChI

InChI=1S/C27H48O/c1-18(2)8-6-9-19(3)22-14-15-23-21-13-12-20-10-7-11-25(28)27(20,5)24(21)16-17-26(22,23)4/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1^Y
Kod: FVBJWENATSMJIB-WJGYPEKNSA-N^Y

InChI=1/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Svojstva

Molekulska formula

C₂₇H₄₈O

Molarna masa

388.67 g mol⁻¹

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

Infobox references

Koprostanol je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 388,669 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	1
Broj donora vodonika	1
Broj rotacionih veza	5
Particioni koeficijent^[2] (ALogP)	7,8
Rastvorljivost^[3] (logS, log(mol/L))	-9,0
Polarna površina^[4] (PSA, Å²)	20,2

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.