Norbadion A

Identifikacija

Jmol-3D slike

Slika 1

SMILES

OC(=O)\C(=C/1\OC(=C(C1=O)c2cc3C(=O)Oc4c(O)cc(C5=C(O)O\C(=C(\C(=O)O)/c6ccc(O)cc6)\C5=O)c(c2)c34)O)\c7ccc(O)cc7

InChI
InChI=1S/C35H18O15/c36-15-5-1-12(2-6-15)22(31(41)42)29-26(39)21(34(46)49-29)14-9-17-18(11-20(38)28-24(17)19(10-14)33(45)48-28)25-27(40)30(50-35(25)47)23(32(43)44)13-3-7-16(37)8-4-13/h1-11,36-38,46-47H,(H,41,42)(H,43,44)/b29-22+,30-23+^Y Kod: VLINSANOXWWWKT-KBWMUOTDSA-N^Y

Svojstva

Molekulska formula

C₃₅H₁₈O₁₅

Molarna masa

678.51 g mol⁻¹

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

Infobox references

Norbadion A je organsko jedinjenje, koje sadrži 35 atoma ugljenika i ima molekulsku masu od 678,508 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	15
Broj donora vodonika	7
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,1
Rastvorljivost^[2] (logS, log(mol/L))	-6,8
Polarna površina^[3] (PSA, Å²)	254,6

↑ 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.

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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.