Neokuguaglukozid

Identifikacija

Jmol-3D slike

Slika 1

SMILES

C[C@H](C1OC2(O)C(O)C(O)C(CO)OC2OC1C=C(C)C)[C@H]3CC[C@@]4(C)[C@@H]5C=C[C@@]67OC[C@]5(CC[C@]34C)[C@@H]6CC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]8O)C7(C)C

InChI
InChI=1S/C42H66O14/c1-20(2)16-23-33(56-42(50)34(49)30(46)25(18-44)54-36(42)53-23)21(3)22-10-12-39(7)26-11-13-41-27(40(26,19-51-41)15-14-38(22,39)6)8-9-28(37(41,4)5)55-35-32(48)31(47)29(45)24(17-43)52-35/h11,13,16,21-36,43-50H,8-10,12,14-15,17-19H2,1-7H3/t21-,22+,23?,24+,25?,26-,27-,28-,29+,30?,31+,32+,33?,34?,35-,36?,38+,39-,40-,41+,42?/m0/s1^Y Kod: JPQWDHPCZFTMSQ-BLIMDOIWSA-N^Y

Svojstva

Molekulska formula

C₄₂H₆₆O₁₄

Molarna masa

794.97 g mol⁻¹

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

Infobox references

Neokuguaglukozid je organsko jedinjenje, koje sadrži 42 atoma ugljenika i ima molekulsku masu od 794,965 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	8
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	1,4
Rastvorljivost^[2] (logS, log(mol/L))	-6,6
Polarna površina^[3] (PSA, Å²)	217,2

Reference

↑ 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.