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

Neokonvalosid

Identifikacija

CAS registarski broj

83841-55-8^Y

ChemSpider^[1]

26559504^Y

Jmol-3D slike

Slika 1

SMILES

C[C@@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](CC[C@@]34C=O)O[C@@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]1(O)CC[C@@H]2C7=CC(=O)OC7

InChI

InChI=1S/C34H50O16/c1-31-6-3-18-19(34(31,45)9-5-17(31)15-10-21(37)46-13-15)4-8-33(44)11-16(2-7-32(18,33)14-36)47-30-27(24(40)25(41)28(43)50-30)49-29-26(42)23(39)22(38)20(12-35)48-29/h10,14,16-20,22-30,35,38-45H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+/m0/s1^Y
Kod: QSARNYKHEUTBNG-IGALJNFASA-N^Y

InChI=1/C34H50O16/c1-31-6-3-18-19(34(31,45)9-5-17(31)15-10-21(37)46-13-15)4-8-33(44)11-16(2-7-32(18,33)14-36)47-30-27(24(40)25(41)28(43)50-30)49-29-26(42)23(39)22(38)20(12-35)48-29/h10,14,16-20,22-30,35,38-45H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33-,34-/m0/s1

Svojstva

Molekulska formula

C₃₄H₅₀O₁₆

Molarna masa

714.75 g mol⁻¹

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

Infobox references

Neokonvalosid je organsko jedinjenje, koje sadrži 34 atoma ugljenika i ima molekulsku masu od 714,751 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	16
Broj donora vodonika	9
Broj rotacionih veza	7
Particioni koeficijent^[2] (ALogP)	-2,0
Rastvorljivost^[3] (logS, log(mol/L))	-2,3
Polarna površina^[4] (PSA, Å²)	262,4

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.