Lanatozid C

Lanatozid C
Klinički podaci
Drugs.comC.html Monografija
Identifikatori
CAS broj17575-22-3 ДаY
ATC kodC01AA06 (WHO)
PubChemCID 656630
ChemSpider570984 ДаY
UNII5RR3JFZ771 ДаY
KEGGD01972 ДаY
ChEMBLCHEMBL506569 ДаY
Sinonimi[6-[6-[6-[[12,14-dihydroxy- 10,13-dimethyl- 17-(5-oxo-2H-furan-3-yl)- 1,2,3,4,5,6,7,8,9,11,12,15,16,17- tetradecahydrocyclopenta[a]phenanthren- 3-yl]oxy]- 4-hydroxy- 2-methyloxan- 3-yl]oxy- 4-hydroxy- 2-methyloxan-3-yl]oxy- 2-methyl- 3-[3,4,5-trihydroxy- 6-(hydroxymethyl)oxan-2-yl]oxyoxan- 4-yl] acetate
Hemijski podaci
FormulaC49H76O20
Molarna masa985,116
  • C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@]6(C)[C@H](CC[C@@H]7[C@@H]6C[C@@H](O)[C@@]8(C)[C@H](CC[C@@]78O)C9=CC(=O)OC9)C5
  • InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47-,48-,49-/m1/s1 ДаY
  • Key:JAYAGJDXJIDEKI-QRNWNWNMSA-N ДаY

Lanatozid C je organsko jedinjenje, koje sadrži 49 atoma ugljenika i ima molekulsku masu od 985,116 Da.

Osobine

Osobina Vrednost
Broj akceptora vodonika 20
Broj donora vodonika 8
Broj rotacionih veza 12
Particioni koeficijent[1] (ALogP) 0,6
Rastvorljivost[2] (logS, log(mol/L)) -5,5
Polarna površina[3] (PSA, Å2) 288,3

Reference

  1. ^ 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. 
  2. ^ 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. 
  3. ^ 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

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