Yuremamin

Identifikacija

CAS registarski broj

883973-98-6^Y

ChemSpider^[1]

27444969^Y

Jmol-3D slike

Slika 1

SMILES

CN(C)CCc1c2[C@@H]([C@@H](O)[C@H](c3cc(O)c(O)c(O)c3)n2c4ccccc14)c5ccc(O)cc5O

InChI

InChI=1S/C27H28N2O6/c1-28(2)10-9-17-16-5-3-4-6-19(16)29-24(14-11-21(32)26(34)22(33)12-14)27(35)23(25(17)29)18-8-7-15(30)13-20(18)31/h3-8,11-13,23-24,27,30-35H,9-10H2,1-2H3/t23-,24-,27+/m0/s1^Y
Kod: AGTMZGSAEVWERY-NLJOTIRTSA-N^Y

InChI=1/C27H28N2O6/c1-28(2)10-9-17-16-5-3-4-6-19(16)29-24(14-11-21(32)26(34)22(33)12-14)27(35)23(25(17)29)18-8-7-15(30)13-20(18)31/h3-8,11-13,23-24,27,30-35H,9-10H2,1-2H3/t23-,24-,27+/m0/s1

Svojstva

Molekulska formula

C₂₇H₂₈N₂O₆

Molarna masa

476.52 g mol⁻¹

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

Infobox references

Yuremamin je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 476,521 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	6
Broj rotacionih veza	5
Particioni koeficijent^[2] (ALogP)	4,2
Rastvorljivost^[3] (logS, log(mol/L))	-4,5
Polarna površina^[4] (PSA, Å²)	129,6

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.