Tiokolhikozid : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Tiokolhikozid

Tiokolhikozid
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	602-41-5^Y
ATC kod	M03BX05 (WHO)
PubChem	CID 72067
UNII	T1X8S697GT^Y
KEGG	D07276^Y
Hemijski podaci
Formula	C₂₇H₃₃NO₁₀S
Molarna masa	563,617
SMILES COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(\N=C(/C)\O)C4=CC(=O)C(=CC=C4c3c1OC)SC
InChI InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34)23(33)22(32)19(11-29)38-27)25(35-2)26(36-3)21(13)14-6-8-20(39-4)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16?,19-,22-,23+,24-,27-/m1/s1^Y Key:LEQAKWQJCITZNK-MSQQGMGVSA-N^Y

Tiokolhikozid je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 563,617 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	5
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	1,1
Rastvorljivost^[2] (logS, log(mol/L))	-4,7
Polarna površina^[3] (PSA, Å²)	192,8

^ 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.