(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]carbonylamino]ethylsulfanyl]decylsulfanyl]butanoic acid

Systemtic Name: (2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]carbonylamino]ethylsulfanyl]decylsulfanyl]butanoic acid Openeye Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid CAS Name: (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]-4-[10-[2-[[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-oxomethyl]amino]ethylthio]decylthio]butanoic acid IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylsulfanyl]decylsulfanyl]butanoic acid Traditional Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-[10-[2-[[(9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl]amino]ethylthio]decylthio]butyric acid Formula: C52H72FN9O7S2 MolecularWeight: 1018.312583

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)NCCSCCCCCCCCCCSCCC(C(=O)O)NC(=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)NCCSCCCCCCCCCCSCC[C@@H](C(=O)O)NC(=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/C52H72FN9O7S2/c1-32-27-39-38-18-15-34-28-37(63)19-21-49(34,2)51(38,53)41(64)29-50(39,3)52(32,69)47(68)56-22-26-71-24-12-10-8-6-5-7-9-11-23-70-25-20-40(46(66)67)59-45(65)33-13-16-36(17-14-33)62(4)31-35-30-57-44-42(58-35)43(54)60-48(55)61-44/h13-14,16-17,19,21,28,30,32,38-41,64,69H,5-12,15,18,20,22-27,29,31H2,1-4H3,(H,56,68)(H,59,65)(H,66,67)(H4,54,55,57,60,61)/t32-,38?,39+,40+,41+,49+,50+,51+,52+/m1/s1