Punikakortein C
Identifikacija
CAS registarski broj
103488-37-5 Y
PubChem [ 1] [ 2]
16129720
ChemSpider [ 3]
23339998 Y
Jmol -3D slike
Slika 1
OC1COC(=O)c2cc(O)c(O)c(O)c2c3c(O)c(O)c4OC(=O)c5c(c(O)c(O)c6OC(=O)c3c4c56)c7c(O)c(O)c(O)cc7C(=O)OC1C8OC(=O)c9cc(O)c(O)c(O)c9c%10c(O)c(O)c(O)c%11C(O)C8OC(=O)c%10%11
InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2 Y Kod: FESAEKUFXJFTFG-UHFFFAOYSA-N Y
InChI=1S/C48H28O30/c49-8-1-5-12(27(56)24(8)53)15-20-18-19-21(47(71)76-39(18)36(65)31(15)60)16(32(61)37(66)40(19)75-46(20)70)13-6(2-9(50)25(54)28(13)57)44(68)74-38(11(52)4-73-43(5)67)42-41-34(63)23-22(48(72)77-41)17(30(59)35(64)33(23)62)14-7(45(69)78-42)3-10(51)26(55)29(14)58/h1-3,11,34,38,41-42,49-66H,4H2
Svojstva
Molekulska formula
C48 H28 O30
Molarna masa
1084.72 g mol−1
Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
Infobox references
Punikakortein C je organsko jedinjenje , koje sadrži 48 atoma ugljenika i ima molekulsku masu od 1084,718 Da .
↑ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.” . Drug Discov Today 15 (23-24): 1052-7. DOI :10.1016/j.drudis.2010.10.003 . PMID 20970519 . edit
↑ Evan E. Bolton, Yanli Wang, Paul A. Thiessen, Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry 4 : 217-241. DOI :10.1016/S1574-1400(08)00012-1 .
↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining” . J Cheminform 2 (1): 3. DOI :10.1186/1758-2946-2-3 . PMID 20331846 . edit
↑ Ghose, A.K., Viswanadhan V.N., and 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. DOI :10.1021/ci000392t . PMID 11749573 .
↑ 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. DOI :10.1021/jm000942e . PMID 11020286 .