[(2S,3S,4R)-2-[[(2R)-2-acetyloxytetracosanoyl]amino]-3-(phenylcarbonyloxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-undecan-4-yl] benzoate

Systemtic Name: [(2S,3S,4R)-2-[[(2R)-2-acetyloxytetracosanoyl]amino]-3-(phenylcarbonyloxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-undecan-4-yl] benzoate Openeye Name: [(1R)-1-[(1S,2S)-2-[[(2R)-2-acetoxytetracosanoyl]amino]-1-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-yl]oxy-propyl]octyl] benzoate CAS Name: benzoic acid [(2S,3S,4R)-2-[[(2R)-2-acetyloxy-1-oxotetracosyl]amino]-3-benzoyloxy-1-[[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxanyl]oxy]undecan-4-yl] ester IUPAC Name: [(2S,3S,4R)-2-[[(2R)-2-acetyloxytetracosanoyl]amino]-3-benzoyloxy-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyundecan-4-yl] benzoate Traditional Name: benzoic acid [(1R)-1-[(1S,2S)-2-[[(2R)-2-acetoxytetracosanoyl]amino]-1-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoxy-6-(benzoxymethyl)tetrahydropyran-2-yl]oxy-propyl]octyl] ester Formula: C85H115NO13 MolecularWeight: 1358.8215

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)C(C(CCCCCCC)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)[C@@H]([C@@H](CCCCCCC)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C

InChI

InChI=1S/C85H115NO13/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-46-60-76(96-67(3)87)82(88)86-74(78(99-84(90)73-57-43-32-44-58-73)75(59-45-25-9-7-5-2)97-83(89)72-55-41-31-42-56-72)65-95-85-81(94-64-71-53-39-30-40-54-71)80(93-63-70-51-37-29-38-52-70)79(92-62-69-49-35-28-36-50-69)77(98-85)66-91-61-68-47-33-27-34-48-68/h27-44,47-58,74-81,85H,4-26,45-46,59-66H2,1-3H3,(H,86,88)/t74-,75+,76+,77+,78-,79-,80-,81+,85-/m0/s1