[(2R,3R,4S,5R,6R)-6-[(2S)-2-[[(2R)-2-acetamidopropanoyl]-methyl-amino]-3-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanylidene-propoxy]-3,4,5-tris[(4-fluorophenyl)carbonyloxy]oxan-2-yl]methyl 4-fluoranylbenzoate

Systemtic Name: [(2R,3R,4S,5R,6R)-6-[(2S)-2-[[(2R)-2-acetamidopropanoyl]-methyl-amino]-3-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanylidene-propoxy]-3,4,5-tris[(4-fluorophenyl)carbonyloxy]oxan-2-yl]methyl 4-fluoranylbenzoate Openeye Name: [(2R,3R,4S,5R,6R)-6-[(2S)-2-[[(2R)-2-acetamidopropanoyl]-methyl-amino]-3-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-3-oxo-propoxy]-3,4,5-tris[(4-fluorobenzoyl)oxy]tetrahydropyran-2-yl]methyl 4-fluorobenzoate CAS Name: 4-fluorobenzoic acid [(2R,3R,4S,5R,6R)-6-[(2S)-2-[[(2R)-2-acetamido-1-oxopropyl]-methylamino]-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]-3,4,5-tris[(4-fluorophenyl)-oxomethoxy]-2-oxanyl]methyl ester IUPAC Name: [(2R,3R,4S,5R,6R)-6-[(2S)-2-[[(2R)-2-acetamidopropanoyl]-methylamino]-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropoxy]-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate Traditional Name: 4-fluorobenzoic acid [(2R,3R,4S,5R,6R)-6-[(2S)-2-[[(2R)-2-acetamidopropanoyl]-methyl-amino]-3-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]amino]-3-keto-propoxy]-3,4,5-tris[(4-fluorobenzoyl)oxy]tetrahydropyran-2-yl]methyl ester Formula: C52H48F4N4O14 MolecularWeight: 1028.949533

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)C(COC1C(C(C(C(O1)COC(=O)C2=CC=C(C=C2)F)OC(=O)C3=CC=C(C=C3)F)OC(=O)C4=CC=C(C=C4)F)OC(=O)C5=CC=C(C=C5)F)C(=O)NC(CC6=CC=CC=C6)C(=O)N)NC(=O)C

Isomeric SMILES

C[C@H](C(=O)N(C)[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=C(C=C2)F)OC(=O)C3=CC=C(C=C3)F)OC(=O)C4=CC=C(C=C4)F)OC(=O)C5=CC=C(C=C5)F)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N)NC(=O)C

InChI

InChI=1S/C52H48F4N4O14/c1-28(58-29(2)61)47(64)60(3)40(46(63)59-39(45(57)62)25-30-7-5-4-6-8-30)26-70-52-44(74-51(68)34-15-23-38(56)24-16-34)43(73-50(67)33-13-21-37(55)22-14-33)42(72-49(66)32-11-19-36(54)20-12-32)41(71-52)27-69-48(65)31-9-17-35(53)18-10-31/h4-24,28,39-44,52H,25-27H2,1-3H3,(H2,57,62)(H,58,61)(H,59,63)/t28-,39+,40+,41-,42-,43+,44-,52-/m1/s1