[(2S)-6-[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxidanylidene-ethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxidanylidene-ethyl]-[2-[[(5S)-6-methoxy-6-oxidanylidene-5-(3,4,5-trimethoxyphenyl)carbonyloxy-hexyl]amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]carbonyl-amino]ethanoylamino]-1-methoxy-1-oxidanylidene-hexan-2-yl] 3,4,5-trimethoxybenzoate

Systemtic Name: [(2S)-6-[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxidanylidene-ethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxidanylidene-ethyl]-[2-[[(5S)-6-methoxy-6-oxidanylidene-5-(3,4,5-trimethoxyphenyl)carbonyloxy-hexyl]amino]-2-oxidanylidene-ethyl]carbamoyl]phenyl]carbonyl-amino]ethanoylamino]-1-methoxy-1-oxidanylidene-hexan-2-yl] 3,4,5-trimethoxybenzoate Openeye Name: [(1S)-5-[[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxo-ethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxo-ethyl]-[2-[[(5S)-6-methoxy-6-oxo-5-(3,4,5-trimethoxybenzoyl)oxy-hexyl]amino]-2-oxo-ethyl]carbamoyl]benzoyl]amino]acetyl]amino]-1-methoxycarbonyl-pentyl] 3,4,5-trimethoxybenzoate CAS Name: 3,4,5-trimethoxybenzoic acid [(2S)-6-[[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[[3-[[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[2-[[(5S)-6-methoxy-6-oxo-5-[oxo-(3,4,5-trimethoxyphenyl)methoxy]hexyl]amino]-2-oxoethyl]amino]-oxomethyl]phenyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-methoxy-1-oxohexan-2-yl] ester IUPAC Name: [(2S)-6-[[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-[2-[[(5S)-6-methoxy-6-oxo-5-(3,4,5-trimethoxybenzoyl)oxyhexyl]amino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]-1-methoxy-1-oxohexan-2-yl] 3,4,5-trimethoxybenzoate Traditional Name: 3,4,5-trimethoxybenzoic acid [(1S)-1-carbomethoxy-5-[[2-[[2-[2-(4-fluorophenyl)ethylamino]-2-keto-ethyl]-[3-[[2-[2-(4-fluorophenyl)ethylamino]-2-keto-ethyl]-[2-keto-2-[[(5S)-6-keto-6-methoxy-5-(3,4,5-trimethoxybenzoyl)oxy-hexyl]amino]ethyl]carbamoyl]benzoyl]amino]acetyl]amino]pentyl] ester Formula: C66H78F2N6O20 MolecularWeight: 1313.350526

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CCCCNC(=O)CN(CC(=O)NCCC2=CC=C(C=C2)F)C(=O)C3=CC(=CC=C3)C(=O)N(CC(=O)NCCCCC(C(=O)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)CC(=O)NCCC5=CC=C(C=C5)F)C(=O)OC

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)O[C@@H](CCCCNC(=O)CN(CC(=O)NCCC2=CC=C(C=C2)F)C(=O)C3=CC(=CC=C3)C(=O)N(CC(=O)NCCCC[C@@H](C(=O)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)CC(=O)NCCC5=CC=C(C=C5)F)C(=O)OC

InChI

InChI=1S/C66H78F2N6O20/c1-85-51-33-45(34-52(86-2)59(51)89-5)63(81)93-49(65(83)91-7)16-9-11-28-69-55(75)37-73(39-57(77)71-30-26-41-18-22-47(67)23-19-41)61(79)43-14-13-15-44(32-43)62(80)74(40-58(78)72-31-27-42-20-24-48(68)25-21-42)38-56(76)70-29-12-10-17-50(66(84)92-8)94-64(82)46-35-53(87-3)60(90-6)54(36-46)88-4/h13-15,18-25,32-36,49-50H,9-12,16-17,26-31,37-40H2,1-8H3,(H,69,75)(H,70,76)(H,71,77)(H,72,78)/t49-,50-/m0/s1