Ramoplanin

Ramoplanin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	76168-82-6^Y
ATC kod	none
PubChem	CID 16132338
UNII	0WX9996O2G^Y
ChEMBL	CHEMBL1095892^Y
Hemijski podaci
Formula	C₁₀₆H₁₇₀ClN₂₁O₃₀
Molarna masa	2254,060
SMILES CCC\C=C/C=C\C(=O)N[C@@H](CC(=O)N)C(=O)NC(CC(=O)N)C(=O)N[C@H](C1CCC(O)CC1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C2CCC(O)CC2)C(=O)N[C@H](C3CCC(O)CC3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](CCCN)C(=O)NC(C5CCC(O)CC5)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(C6CCC(O)CC6)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NC(C7CCC(O)C(Cl)C7)C(=O)O
InChI InChI=1S/C106H170ClN21O30/c1-8-9-10-11-15-22-80(140)114-75(50-78(110)138)96(147)118-76(51-79(111)139)97(148)124-86(60-25-36-66(133)37-26-60)102(153)117-72(21-17-46-109)92(143)120-83(56(6)130)100(151)126-89(63-31-42-69(136)43-32-63)105(156)127-88(62-29-40-68(135)41-30-62)104(155)121-82(55(5)129)99(150)119-74(48-58-18-13-12-14-19-58)95(146)116-71(20-16-45-108)93(144)123-87(61-27-38-67(134)39-28-61)103(154)122-84(57(7)131)101(152)125-85(59-23-34-65(132)35-24-59)98(149)112-52-81(141)115-73(47-53(2)3)94(145)113-54(4)91(142)128-90(106(157)158)64-33-44-77(137)70(107)49-64/h10-15,18-19,22,53-57,59-77,82-90,129-137H,8-9,16-17,20-21,23-52,108-109H2,1-7H3,(H2,110,138)(H2,111,139)(H,112,149)(H,113,145)(H,114,140)(H,115,141)(H,116,146)(H,117,153)(H,118,147)(H,119,150)(H,120,143)(H,121,155)(H,122,154)(H,123,144)(H,124,148)(H,125,152)(H,126,151)(H,127,156)(H,128,142)(H,157,158)/b11-10-,22-15-/t54-,55+,56+,57+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71-,72-,73+,74+,75+,76?,77?,82+,83-,84+,85?,86-,87?,88-,89-,90?/m1/s1^Y Key:FSBZBQUUCNYWOK-YIOPJBSBSA-N^Y

Ramoplanin je organsko jedinjenje, koje sadrži 106 atoma ugljenika i ima molekulsku masu od 2254,060 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	32
Broj donora vodonika	31
Broj rotacionih veza	61
Particioni koeficijent^[1] (ALogP)	-6,9
Rastvorljivost^[2] (logS, log(mol/L))	-18,2
Polarna površina^[3] (PSA, Å²)	852,3

Reference

^ 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.

Literatura

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.