(9S,10R,11R,13R,14R,16S,17S)-N-[3-[4-[3-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]propoxy]butoxy]propyl]-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide

Systemtic Name: (9S,10R,11R,13R,14R,16S,17S)-N-[3-[4-[3-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]propoxy]butoxy]propyl]-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide Openeye Name: (9S,10R,11R,13R,14R,16S,17S)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]propoxy]butoxy]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide CAS Name: (9S,10R,11R,13R,14R,16S,17S)-N-[3-[4-[3-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]propoxy]butoxy]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide IUPAC Name: (9S,10R,11R,13R,14R,16S,17S)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propoxy]butoxy]propyl]-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide Traditional Name: (9S,10R,11R,13R,14R,16S,17S)-N-[3-[4-[3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]propoxy]butoxy]propyl]-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxamide Formula: C46H62FN9O7 MolecularWeight: 872.038983

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)NCCCOCCCCOCCCNC(=O)C5=CC=C(C=C5)N(C)CC6=CN=C7C(=N6)C(=NC(=N7)N)N)O)C)O)F)C

Isomeric SMILES

C[C@H]1C[C@@H]2C3CCC4=CC(=O)C=C[C@]4([C@@]3([C@@H](C[C@]2([C@@]1(C(=O)NCCCOCCCCOCCCNC(=O)C5=CC=C(C=C5)N(C)CC6=CN=C7C(=N6)C(=NC(=N7)N)N)O)C)O)F)C

InChI

InChI=1S/C46H62FN9O7/c1-28-23-35-34-14-11-30-24-33(57)15-16-43(30,2)45(34,47)36(58)25-44(35,3)46(28,61)41(60)51-18-8-22-63-20-6-5-19-62-21-7-17-50-40(59)29-9-12-32(13-10-29)56(4)27-31-26-52-39-37(53-31)38(48)54-42(49)55-39/h9-10,12-13,15-16,24,26,28,34-36,58,61H,5-8,11,14,17-23,25,27H2,1-4H3,(H,50,59)(H,51,60)(H4,48,49,52,54,55)/t28-,34?,35+,36+,43+,44+,45+,46+/m0/s1