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Klavanin B

Klavanin B

Klavanin B
Identifikacija
3D model (Jmol)
  • CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)NCC(=O)N[C@@H](Cc7ccccc7)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc9ccccc9)C(=O)O
Svojstva
C131H184N36O27
Molarna masa 2695,088
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

Klavanin B je organsko jedinjenje, koje sadrži 131 atom ugljenika i ima molekulsku masu od 2695,088 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 33
Broj donora vodonika 34
Broj rotacionih veza 84
Particioni koeficijent[3] (ALogP) -5,6
Rastvorljivost[4] (logS, log(mol/L)) -27,2
Polarna površina[5] (PSA, Å2) 986,5

Reference

  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. PMID 20970519. doi:10.1016/j.drudis.2010.10.003.  уреди
  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. ^ Ghose, A.K.; Viswanadhan V.N. & 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. 
  4. ^ 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. PMID 11749573. doi:10.1021/ci000392t. 
  5. ^ 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. PMID 11020286. doi:10.1021/jm000942e. 

Literatura

Spoljašnje veze

Klavanin B на Викимедијиној остави.

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