Fleksuosol A

Identifikacija

CAS registarski broj

205440-11-5^Y

Jmol-3D slike

Slika 1

SMILES

Oc1ccc(\C=C\c2c3[C@H]([C@@H](Oc3cc4O[C@@H]([C@@H](c5cccc6O[C@H]([C@H](c7cc(O)cc(O)c7)c56)c8ccc(O)cc8)c24)c9ccc(O)cc9)c%10ccc(O)cc%10)c%11cc(O)cc(O)c%11)cc1

InChI
InChI=1S/C56H42O11/c57-35-13-4-29(5-14-35)6-21-44-51-46(66-55(31-9-17-37(59)18-10-31)49(51)34-24-41(63)27-42(64)25-34)28-47-52(44)53(56(67-47)32-11-19-38(60)20-12-32)43-2-1-3-45-50(43)48(33-22-39(61)26-40(62)23-33)54(65-45)30-7-15-36(58)16-8-30/h1-28,48-49,53-64H/b21-6+/t48-,49-,53+,54+,55+,56-/m1/s1^Y Kod: AZTITUGYPXKUCV-CGOOCLRTSA-N^Y

Svojstva

Molekulska formula

C₅₆H₄₂O₁₁

Molarna masa

890.93 g mol⁻¹

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

Infobox references

Fleksuosol A je organsko jedinjenje, koje sadrži 56 atoma ugljenika i ima molekulsku masu od 890,926 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	11
Broj donora vodonika	8
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	10,9
Rastvorljivost^[2] (logS, log(mol/L))	-13,0
Polarna površina^[3] (PSA, Å²)	189,5

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.