Leumorfin

Leumorfin
Identifikacija
CAS registarski broj	93443-35-7
PubChem	16131065
Jmol-3D slike	Slika 1
SMILES
	CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc6ccc(O)cc6)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc7ccccc7)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)O
InChI
	InChI=1S/C161H236N42O48/c1-80(2)66-106(191-146(238)108(69-87-28-16-13-17-29-87)179-122(213)78-176-121(212)77-177-133(225)96(163)68-90-39-45-93(206)46-40-90)144(236)182-99(36-25-63-174-160(169)170)134(226)180-98(35-24-62-173-159(167)168)135(227)183-102(52-57-119(165)210)139(231)192-110(70-88-30-18-14-19-31-88)147(239)181-97(34-22-23-61-162)142(234)199-128(82(5)6)154(246)200-129(83(7)8)155(247)202-131(86(12)205)156(248)188-100(37-26-64-175-161(171)172)136(228)198-116(79-204)152(244)187-101(51-56-118(164)209)137(229)185-105(55-60-125(218)219)141(233)197-115(76-127(222)223)157(249)203-65-27-38-117(203)153(245)196-113(74-120(166)211)143(235)178-85(11)132(224)189-109(72-91-41-47-94(207)48-42-91)149(241)194-112(73-92-43-49-95(208)50-44-92)148(240)186-103(53-58-123(214)215)138(230)184-104(54-59-124(216)217)140(232)190-107(67-81(3)4)145(237)193-111(71-89-32-20-15-21-33-89)150(242)195-114(75-126(220)221)151(243)201-130(84(9)10)158(250)251/h13-21,28-33,39-50,80-86,96-117,128-131,204-208H,22-27,34-38,51-79,162-163H2,1-12H3,(H2,164,209)(H2,165,210)(H2,166,211)(H,176,212)(H,177,225)(H,178,235)(H,179,213)(H,180,226)(H,181,239)(H,182,236)(H,183,227)(H,184,230)(H,185,229)(H,186,240)(H,187,244)(H,188,248)(H,189,224)(H,190,232)(H,191,238)(H,192,231)(H,193,237)(H,194,241)(H,195,242)(H,196,245)(H,197,233)(H,198,228)(H,199,234)(H,200,246)(H,201,243)(H,202,247)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,250,251)(H4,167,168,173)(H4,169,170,174)(H4,171,172,175)/t85-,86+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,128-,129-,130-,131-/m0/s1 ; Kod: MBBYLJRDHGOGAF-NBMVQQARSA-N InChI=InChI=1S/C161H236N42O48/c1-80(2)66-106(191-146(238)108(69-87-28-16-13-
Svojstva
Molekulska formula	C161H236N42O48
Molarna masa	3527.85 g mol−1
	; ; Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
	Infobox references

Leumorfin je organsko jedinjenje, koje sadrži 161 atom ugljenika i ima molekulsku masu od 3527,849 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	53
Broj donora vodonika	52
Broj rotacionih veza	117
Particioni koeficijent^[3] (ALogP)	-14,2
Rastvorljivost^[4] (logS, log(mol/L))	-26,6
Polarna površina^[5] (PSA, Å²)	1498,0

Reference

↑ 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.
↑ 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.

Literatura

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

Vanjske veze

Portal Hemija

Leumorphin

[1] 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

[2] 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.

[3] 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.

[4] 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.

[5] 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.

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