[(2S,3R,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrophenyl)carbonyloxy-4-[2,2,2-tris(fluoranyl)ethanoylamino]oxan-2-yl]oxy-oxan-4-yl] 4-nitrobenzoate

Systemtic Name: [(2S,3R,4S,6R)-6-[[(1S,3S)-3-ethanoyl-3,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrophenyl)carbonyloxy-4-[2,2,2-tris(fluoranyl)ethanoylamino]oxan-2-yl]oxy-oxan-4-yl] 4-nitrobenzoate Openeye Name: [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[[(2S,4S,5S,6S)-6-methyl-5-[(4-nitrophenyl)-oxomethoxy]-4-[(2,2,2-trifluoro-1-oxoethyl)amino]-2-oxanyl]oxy]-4-oxanyl] ester IUPAC Name: [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(2S,3R,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-diketo-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]tetrahydropyran-2-yl]oxy-tetrahydropyran-4-yl] ester Formula: C48H42F3N3O19 MolecularWeight: 1021.85099

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OC2C(OC(CC2OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC4CC(CC5=C(C6=C(C(=C45)O)C(=O)C7=CC=CC=C7C6=O)O)(C(=O)C)O)C)NC(=O)C(F)(F)F)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])O[C@H]4C[C@@](CC5=C(C6=C(C(=C45)O)C(=O)C7=CC=CC=C7C6=O)O)(C(=O)C)O)C)NC(=O)C(F)(F)F)OC(=O)C8=CC=C(C=C8)[N+](=O)[O-]

InChI

InChI=1S/C48H42F3N3O19/c1-20-42(73-45(61)24-10-14-26(15-11-24)54(66)67)30(52-46(62)48(49,50)51)16-33(68-20)72-43-21(2)69-34(17-31(43)71-44(60)23-8-12-25(13-9-23)53(64)65)70-32-19-47(63,22(3)55)18-29-35(32)41(59)37-36(40(29)58)38(56)27-6-4-5-7-28(27)39(37)57/h4-15,20-21,30-34,42-43,58-59,63H,16-19H2,1-3H3,(H,52,62)/t20-,21-,30-,31-,32-,33-,34-,42+,43+,47-/m0/s1