Halihondrin B

Identifikacija

CAS registarski broj

103614-76-2^Y

ChemSpider^[1]

10256208^Y

Jmol-3D slike

Slika 1

SMILES

C[C@H]1C[C@]2(C[C@H](C)[C@@H]3O[C@]4(C[C@H]5O[C@@H]6[C@H](C[C@H]5O4)O[C@H]7C[C@H]8O[C@@H](CC[C@@H]9O[C@@H](CC[C@]%10%11C[C@H]%12O[C@@H]%13[C@@H](O[C@H]%14CC[C@H](CC(=O)O[C@@H]7[C@H]6C)O[C@@H]%14[C@@H]%13O%10)[C@H]%12O%11)CC9=C)C[C@@H](C)C8=C)C[C@@H]3O2)O[C@H]%15C[C@H](O[C@@H]1%15)C(O)CC(O)CO

InChI

InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32?,33+,34-,35+,36?,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58-,59+,60-/m1/s1^Y
Kod: FXNFULJVOQMBCW-PFTVEBPHSA-N^Y

Svojstva

Molekulska formula

C₆₀H₈₆O₁₉

Molarna masa

1111.31 g mol⁻¹

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

Infobox references

Halihondrin B je organsko jedinjenje, koje sadrži 60 atoma ugljenika i ima molekulsku masu od 1111,313 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	19
Broj donora vodonika	3
Broj rotacionih veza	4
Particioni koeficijent^[2] (ALogP)	2,2
Rastvorljivost^[3] (logS, log(mol/L))	-5,7
Polarna površina^[4] (PSA, Å²)	216,2

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.