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Hemopresin

Izvor: Wikipedija
Hemopresin
Identifikacija
PubChem[1][2]44560117
ChemSpider[3]23327737 DaY
Jmol-3D slikeSlika 1

CC(C)C[C@H](\N=C(/O)\[C@H](Cc1ccccc1)\N=C(/O)\[C@H](CCCCN)\N=C(/O)\[C@H](Cc2ccccc2)\N=C(/O)\[C@H](CC(=N)O)\N=C(/O)\[C@@H](\N=C(/O)\[C@@H]3CCCN3)C(C)C)\C(=N\[C@@H](CO)\C(=N\[C@@H](Cc4cnc[nH]4)C(=O)O)\O)\O

InChI=1S/C53H77N13O12/c1-30(2)22-37(47(71)65-42(28-67)51(75)64-41(53(77)78)25-34-27-56-29-58-34)60-49(73)39(24-33-16-9-6-10-17-33)61-46(70)36(18-11-12-20-54)59-48(72)38(23-32-14-7-5-8-15-32)62-50(74)40(26-43(55)68)63-52(76)44(31(3)4)66-45(69)35-19-13-21-57-35/h5-10,14-17,27,29-31,35-42,44,57,67H,11-13,18-26,28,54H2,1-4H3,(H2,55,68)(H,56,58)(H,59,72)(H,60,73)(H,61,70)(H,62,74)(H,63,76)(H,64,75)(H,65,71)(H,66,69)(H,77,78)/t35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1 DaY
Kod: DUTLYPZZJJBEAJ-QISMNGAHSA-N DaY

InChI=1/C53H77N13O12/c1-30(2)22-37(47(71)65-42(28-67)51(75)64-41(53(77)78)25-34-27-56-29-58-34)60-49(73)39(24-33-16-9-6-10-17-33)61-46(70)36(18-11-12-20-54)59-48(72)38(23-32-14-7-5-8-15-32)62-50(74)40(26-43(55)68)63-52(76)44(31(3)4)66-45(69)35-19-13-21-57-35/h5-10,14-17,27,29-31,35-42,44,57,67H,11-13,18-26,28,54H2,1-4H3,(H2,55,68)(H,56,58)(H,59,72)(H,60,73)(H,61,70)(H,62,74)(H,63,76)(H,64,75)(H,65,71)(H,66,69)(H,77,78)/t35-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1

Svojstva
Molekulska formulaC53H77N13O12
Molarna masa1088.26 g mol−1



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

Infobox references

Hemopresin jeorgansko jedinjenje, koje sadrži 53atomaugljenika i imamolekulsku masu od 1088,258Da.

Osobine

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OsobinaVrednost
Broj akceptora vodonika24
Broj donora vodonika15
Broj rotacionih veza33
Particioni koeficijent[4] (ALogP)2,3
Rastvorljivost[5] (logS, log(mol/L))-12,1
Polarna površina[6] (PSA,Å2)429,1

Reference

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  1. ↑Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today 15 (23-24): 1052-7. DOI:10.1016/j.drudis.2010.10.003. PMID 20970519.  edit
  2. ↑Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4: 217-241. DOI:10.1016/S1574-1400(08)00012-1. 
  3. ↑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
  4. ↑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. 
  5. ↑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. 
  6. ↑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

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Vanjske veze

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Portal Hemija
Hemopresin naWikimedijinoj ostavi
Izvor:https://sh.wikipedia.org/w/index.php?title=Hemopresin&oldid=42277293
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