Ortataksel

Ortataksel
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	186348-23-2^Y
ATC kod	none
PubChem	CID 10557575
UNII	8H61Y4E29N^Y
Hemijski podaci
Formula	C₄₄H₅₇NO₁₇
Molarna masa	871,920
SMILES CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23C(OC(=O)c4ccccc4)C5[C@@]6(CO[C@@H]6C[C@H](O)[C@@]5(C)C(=O)[C@H](OC(=O)C)C(=C1C)C3(C)C)OC(=O)C
InChI InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32?,34-,35?,42+,43-,44+/m0/s1^Y Key:BWKDAMBGCPRVPI-OUMZXMTCSA-N^Y

Ortataksel je organsko jedinjenje, koje sadrži 44 atoma ugljenika i ima molekulsku masu od 871,920 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	17
Broj donora vodonika	3
Broj rotacionih veza	16
Particioni koeficijent^[1] (ALogP)	3,8
Rastvorljivost^[2] (logS, log(mol/L))	-7,6
Polarna površina^[3] (PSA, Å²)	245,8

^ 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.