[2-[5,8-di(butan-2-yl)-17-(1-hydroxyethyl)-22-[[2-[[2-[[2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-3,6,9,12,15,18,23-heptakis(oxidanylidene)-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate

Systemtic Name: [2-[5,8-di(butan-2-yl)-17-(1-hydroxyethyl)-22-[[2-[[2-[[2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-3,6,9,12,15,18,23-heptakis(oxidanylidene)-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate Openeye Name: [2-[17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-3,6,9,12,15,18,23-heptaoxo-5,8-disec-butyl-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate CAS Name: [2-[5,8-di(butan-2-yl)-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-[(6-methyl-1-oxoheptyl)amino]-1-oxo-4-(sulfonatomethylamino)butyl]amino]-1-oxobutyl]amino]-1-oxo-4-(sulfonatomethylamino)butyl]amino]-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate IUPAC Name: [2-[5,8-di(butan-2-yl)-17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate Traditional Name: [2-[17-(1-hydroxyethyl)-22-[[2-[[3-hydroxy-2-[[2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-3,6,9,12,15,18,23-heptaketo-5,8-disec-butyl-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate Formula: C57H103N16O28S5-5 MolecularWeight: 1620.84312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)CC

Isomeric SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCNCS(=O)(=O)[O-])NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)C(C)O)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])C(C)CC

InChI

InChI=1S/C57H108N16O28S5/c1-9-33(5)44-55(84)68-38(16-22-59-28-103(90,91)92)48(77)66-41(19-25-62-31-106(99,100)101)53(82)72-46(35(7)74)54(83)63-26-20-42(50(79)65-40(18-24-61-30-105(96,97)98)52(81)70-45(34(6)10-2)56(85)71-44)67-49(78)39(17-23-60-29-104(93,94)95)69-57(86)47(36(8)75)73-51(80)37(15-21-58-27-102(87,88)89)64-43(76)14-12-11-13-32(3)4/h32-42,44-47,58-62,74-75H,9-31H2,1-8H3,(H,63,83)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,84)(H,69,86)(H,70,81)(H,71,85)(H,72,82)(H,73,80)(H,87,88,89)(H,90,91,92)(H,93