Klavanin B

Klavanin B
Identifikacija
PubChem	49777288
Jmol-3D slike	Slika 1
SMILES
	CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc6cnc[nH]6)C(=O)NCC(=O)N[C@@H](Cc7ccccc7)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc8cnc[nH]8)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc9ccccc9)C(=O)O
InChI
	InChI=1S/C131H184N36O27/c1-15-75(13)109(167-129(192)110(76(14)16-2)166-114(177)86(43-32-46-141-131(135)136)149-102(171)62-142-111(174)88(47-70(3)4)153-117(180)90(49-78-35-24-18-25-36-78)154-113(176)87(44-45-100(132)169)152-116(179)91(50-79-37-26-19-27-38-79)158-124(187)105(134)71(5)6)128(191)160-94(54-83-59-138-67-146-83)118(181)156-95(55-84-60-139-68-147-84)121(184)163-106(72(7)8)125(188)144-64-104(173)151-97(57-101(133)170)119(182)155-92(51-80-39-28-20-29-40-80)120(183)164-107(73(9)10)126(189)159-93(53-82-58-137-66-145-82)112(175)143-63-103(172)150-89(48-77-33-22-17-23-34-77)115(178)162-99(65-168)123(186)157-96(56-85-61-140-69-148-85)122(185)165-108(74(11)12)127(190)161-98(130(193)194)52-81-41-30-21-31-42-81/h17-31,33-42,58-61,66-76,86-99,105-110,168H,15-16,32,43-57,62-65,134H2,1-14H3,(H2,132,169)(H2,133,170)(H,137,145)(H,138,146)(H,139,147)(H,140,148)(H,142,174)(H,143,175)(H,144,188)(H,149,171)(H,150,172)(H,151,173)(H,152,179)(H,153,180)(H,154,176)(H,155,182)(H,156,181)(H,157,186)(H,158,187)(H,159,189)(H,160,191)(H,161,190)(H,162,178)(H,163,184)(H,164,183)(H,165,185)(H,166,177)(H,167,192)(H,193,194)(H4,135,136,141)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,105-,106-,107-,108-,109-,110-/m0/s1 ; Kod: KENGXPKQZMFVCK-PWWQNGLPSA-N
Svojstva
Molekulska formula	C131H184N36O27
Molarna masa	2695.09 g mol−1
	; ; Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala
	Infobox references

Klavanin B je organsko jedinjenje, koje sadrži 131 atom ugljenika i ima molekulsku masu od 2695,088 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	33
Broj donora vodonika	34
Broj rotacionih veza	84
Particioni koeficijent^[3] (ALogP)	-5,6
Rastvorljivost^[4] (logS, log(mol/L))	-27,2
Polarna površina^[5] (PSA, Å²)	986,5

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.

Spoljašnje veze

Portal Hemija

Clavanin B

[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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