Hidrosmin

Hidrosmin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	115960-14-0^Y
ATC kod	C05CA05 (WHO)
PubChem	CID 3087722
ChemSpider	2344126^Y
Sinonimi	Venosmil O-(beta-Hydroxyethyl)diosmin
Hemijski podaci
Formula	C₃₀H₃₆O₁₆
Molarna masa	652,597
SMILES COc1ccc(cc1O)C2=CC(=O)c3c(OCCO)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2
InChI InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1^Y Key:XYFLWVOTXWXNAM-WTNNCJBMSA-N^Y

Hidrosmin je organsko jedinjenje, koje sadrži 30 atoma ugljenika i ima molekulsku masu od 652,597 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	16
Broj donora vodonika	8
Broj rotacionih veza	10
Particioni koeficijent^[1] (ALogP)	-0,7
Rastvorljivost^[2] (logS, log(mol/L))	-2,7
Polarna površina^[3] (PSA, Å²)	243,5

^ 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.