Cimarin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Cimarin

Cimarin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	508-77-0^Y
ATC kod	C01AC03 (WHO)
PubChem	CID 441853
ChemSpider	390429^Y
UNII	UK3LS8435E^Y
ChEMBL	CHEMBL1651908^Y
Sinonimi	Cymarine; K-Strophanthin-α; NSC 7522; Strophantin K; WV 90043a; k-Strophanthin-α
Hemijski podaci
Formula	C₃₀H₄₄O₉
Molarna masa	548,665
SMILES CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C=O)[C@H]4CC[C@@]5(C)[C@H](CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C6=CC(=O)OC6)O[C@H](C)[C@H]1O
InChI InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27+,28-,29-,30-/m1/s1^Y Key:XQCGNURMLWFQJR-IGVOWDLVSA-N^Y

Cimarin je organsko jedinjenje, koje sadrži 30 atoma ugljenika i ima molekulsku masu od 548,665 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	9
Broj donora vodonika	3
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	1,7
Rastvorljivost^[2] (logS, log(mol/L))	-4,1
Polarna površina^[3] (PSA, Å²)	131,8

^ 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.