Kalanolid A : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Kalanolid A

Kalanolid A
Klinički podaci

Drugs.com	A.html Monografija
Identifikatori
CAS broj	142632-32-4^Y
ATC kod	none
PubChem	CID 64972
ChemSpider	58497^Y
ChEMBL	CHEMBL267447^Y
Hemijski podaci
Formula	C₂₂H₂₆O₅
Molarna masa	370,439
SMILES CCCC1=CC(=O)Oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c4C=CC(C)(C)Oc4c12
InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1^Y Key:NIDRYBLTWYFCFV-FMTVUPSXSA-N^Y

Kalanolid A je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 370,439 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	2
Particioni koeficijent^[1] (ALogP)	4,2
Rastvorljivost^[2] (logS, log(mol/L))	-5,0
Polarna površina^[3] (PSA, Å²)	65,0

^ 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.
^ 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.
^ 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.

Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803.
Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799.