Larotaksel

Larotaksel
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	156294-36-9^Y
ATC kod	none
PubChem	CID 6918260
UNII	TWQ8K8A81Y^Y
Hemijski podaci
Formula	C₄₅H₅₃NO₁₄
Molarna masa	831,901
SMILES CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]4OC[C@@]4(OC(=O)C)[C@H]3[C@H](OC(=O)c5ccccc5)[C@]6(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c7ccccc7)C(=C1C6(C)C)C
InChI InChI=1S/C45H53NO14/c1-23-29(57-39(52)33(49)32(26-15-11-9-12-16-26)46-40(53)60-41(4,5)6)21-45(54)37(58-38(51)27-17-13-10-14-18-27)35-43(36(50)34(56-24(2)47)31(23)42(45,7)8)20-28(43)19-30-44(35,22-55-30)59-25(3)48/h9-18,28-30,32-35,37,49,54H,19-22H2,1-8H3,(H,46,53)/t28-,29+,30-,32+,33-,34-,35+,37+,43-,44+,45-/m1/s1^Y Key:DXOJIXGRFSHVKA-BZVZGCBYSA-N^Y

Larotaksel je organsko jedinjenje, koje sadrži 45 atoma ugljenika i ima molekulsku masu od 831,901 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	14
Broj donora vodonika	3
Broj rotacionih veza	15
Particioni koeficijent^[1] (ALogP)	3,6
Rastvorljivost^[2] (logS, log(mol/L))	-8,1
Polarna površina^[3] (PSA, Å²)	210,3

^ 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.