[(2S)-1-[[3-[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl] ethanoate

Systemtic Name: [(2S)-1-[[3-[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxidanylidene-propan-2-yl] ethanoate Openeye Name: [(1S)-2-[[3-[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-methyl-2-oxo-ethyl] acetate CAS Name: acetic acid [(2S)-1-[[3-[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-[(tert-butylamino)-oxomethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[[3-[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-1-oxopropan-2-yl] acetate Traditional Name: acetic acid [(1S)-2-[[3-[4-[(2R,4R,6S)-4-[[(2R,4aR,8aR)-2-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-6-(4-methylolphenyl)-1,3-dioxan-2-yl]phenyl]benzyl]amino]-2-keto-1-methyl-ethyl] ester Formula: C44H57N3O7 MolecularWeight: 739.93928

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC1=CC=CC(=C1)C2=CC=C(C=C2)C3OC(CC(O3)C4=CC=C(C=C4)CO)CN5C6CCCCC6CCC5C(=O)NC(C)(C)C)OC(=O)C

Isomeric SMILES

C[C@@H](C(=O)NCC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H]3O[C@H](C[C@H](O3)C4=CC=C(C=C4)CO)CN5[C@@H]6CCCC[C@@H]6CC[C@@H]5C(=O)NC(C)(C)C)OC(=O)C

InChI

InChI=1S/C44H57N3O7/c1-28(52-29(2)49)41(50)45-25-31-9-8-11-36(23-31)32-17-19-35(20-18-32)43-53-37(24-40(54-43)34-15-13-30(27-48)14-16-34)26-47-38-12-7-6-10-33(38)21-22-39(47)42(51)46-44(3,4)5/h8-9,11,13-20,23,28,33,37-40,43,48H,6-7,10,12,21-22,24-27H2,1-5H3,(H,45,50)(H,46,51)/t28-,33+,37+,38+,39+,40-,43-/m0/s1