2-[2-[(7-chloranylquinolin-4-yl)amino]ethyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]ethyl-diethyl-(2-hydroxyethyl)azanium bromide

Systemtic Name: 2-[2-[(7-chloranylquinolin-4-yl)amino]ethyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]ethyl-diethyl-(2-hydroxyethyl)azanium bromide Openeye Name: 2-[2-[(7-chloro-4-quinolyl)amino]ethyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]ethyl-diethyl-(2-hydroxyethyl)ammonium bromide CAS Name: 2-[2-[(7-chloro-4-quinolinyl)amino]ethyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]amino]ethyl-diethyl-(2-hydroxyethyl)ammonium bromide IUPAC Name: 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]ethyl-diethyl-(2-hydroxyethyl)azanium bromide Traditional Name: 2-[2-[(7-chloro-4-quinolyl)amino]ethyl-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]amino]ethyl-diethyl-(2-hydroxyethyl)ammonium bromide Formula: C47H74BrClN4O3 MolecularWeight: 858.47246

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+](CC)(CCN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)CCO.[Br-]

Isomeric SMILES

CC[N+](CC)(CCN(CCNC1=C2C=CC(=CC2=NC=C1)Cl)C(=O)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CCCC(C)C)C)C)CCO.[Br-]

InChI

InChI=1S/C47H74ClN4O3.BrH/c1-8-52(9-2,29-30-53)28-27-51(26-25-50-43-21-24-49-44-32-36(48)14-16-39(43)44)45(54)55-37-19-22-46(6)35(31-37)13-15-38-41-18-17-40(34(5)12-10-11-33(3)4)47(41,7)23-20-42(38)46;/h13-14,16,21,24,32-34,37-38,40-42,53H,8-12,15,17-20,22-23,25-31H2,1-7H3,(H,49,50);1H/q+1;/p-1/t34-,37+,38+,40-,41+,42+,46+,47-;/m1./s1