Kaliheamicin

Kaliheamicin
Identifikacija

CAS broj	108212-75-5^Y
3D model (Jmol)	interaktivna slika
ChemSpider	27330302^Y

SMILES CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2O[C@H]6C#C\C=C/C#C[C@@]7(O)CC(=O)C(=C6/C/7=C\CSSSC)NC(=O)OC
Svojstva
Hemijska formula	C₅₅H₇₄IN₃O₂₁S₄
Molarna masa	1368,348
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa).
Reference infokutije

Kaliheamicin je organsko jedinjenje, koje sadrži 55 atoma ugljenika i ima molekulsku masu od 1368,348 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	27
Broj donora vodonika	8
Broj rotacionih veza	24
Particioni koeficijent^[1] (ALogP)	3,9
Rastvorljivost^[2] (logS, log(mol/L))	-11,4
Polarna površina^[3] (PSA, Å²)	409,6

^ 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.

Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882.