Alfa-amanitin

Alfa-amanitin

Identifikacija
CAS broj	23109-05-9^Y
3D model (Jmol)	interaktivna slika
ChemSpider	16735655^Y
ECHA InfoCard	100.041.287
PubChem[1][2] C ID	2100
SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)N)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
Svojstva
Hemijska formula	C39H54N10O14S
Molarna masa	918,970
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

Alfa-amanitin je organsko jedinjenje, koje sadrži 39 atoma ugljenika i ima molekulsku masu od 918,970 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	13
Broj rotacionih veza	7
Particioni koeficijent[3] (ALogP)	-5,6
Rastvorljivost[4] (logS, log(mol/L))	-4,5
Polarna površina[5] (PSA, Å^2)	400,1

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

• Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0. 
• Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7. 
• Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882. 

Spoljašnje veze

• Alpha-amanitin