Question 1

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

Accepted Answer

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate (CID 157342119) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate.

Question 2

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

Accepted Answer

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.CC(=O)O[C@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](O)[C@H]21)C3(C)C.CSSCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CSSCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.

Question 3

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

Accepted Answer

The InChIKey is BGNCLVWSRQSHDA-WPCKJCANSA-N. The full InChI is InChI=1S/C54H79NO15S3Si.C51H73NO15SSi.C49H71NO14SSi.C44H57NO16S3.C30H38O10S.2C30H40O7S.C27H34O10S.C22H32O9/c1-29(2)74(30(3)4,31(5)6)70-43(41(35-20-17-23-63-35)55-49(61)69-50(10,11)12)48(60)65-36-27-54(62)46(67-47(59)37-21-18-24-72-37)44-52(15,32(7)26-38-53(44,28-64-38)68-34(9)56)45(58)42(40(33(36)8)51(54,13)14)66-39(57)22-19-25-73-71-16;1-26(2)69(27(3)4,28(5)6)67-40(38(33-19-17-21-60-33)52-46(58)66-47(11,12)13)45(57)63-34-24-51(59)43(64-44(56)35-20-18-22-68-35)41-49(16,29(7)23-36-50(41,25-61-36)65-32(10)54)42(55)39(62-31(9)53)37(30(34)8)48(51,14)15;1-25(2)66(26(3)4,27(5)6)64-38(36(31-18-16-20-58-31)50-44(56)63-45(10,11)12)43(55)60-32-23-49(57)41(61-42(54)33-19-17-21-65-33)39-47(15,40(53)37(52)35(29(32)8)46(49,13)14)28(7)22-34-48(39,24-59-34)62-30(9)51;1-22-25(57-38(52)32(49)31(24-13-10-16-55-24)45-39(53)61-40(3,4)5)20-44(54)36(59-37(51)26-14-11-17-63-26)34-42(8,27(47)19-28-43(34,21-56-28)60-23(2)46)35(50)33(30(22)41(44,6)7)58-29(48)15-12-18-64-62-9;1-14-11-20-29(13-37-20,40-17(4)32)23-25(39-26(35)19-9-8-10-41-19)30(36)12-18(33)15(2)21(27(30,5)6)22(38-16(3)31)24(34)28(14,23)7;2*1-15-13-30(34)25(36-26(33)20-10-9-11-38-20)23-28(8,24(32)18(4)22(17(15)3)27(30,6)7)16(2)12-21-29(23,14-35-21)37-19(5)31;1-12-14(29)10-27(34)22(36-23(33)15-7-6-8-38-15)20-25(5,21(32)19(31)18(12)24(27,3)4)16(30)9-17-26(20,11-35-17)37-13(2)28;1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h17-18,20-21,23-24,29-32,36,38,41-44,46,62H,19,22,25-28H2,1-16H3,(H,55,61);17-22,26-29,34,36,38-41,43,59H,23-25H2,1-16H3,(H,52,58);16-21,25-28,32,34,36-39,41,52,57H,22-24H2,1-15H3,(H,50,56);10-11,13-14,16-17,25,27-28,31-34,36,47,49,54H,12,15,18-21H2,1-9H3,(H,45,53);8-10,14,18,20,22-23,25,33,36H,11-13H2,1-7H3;2*9-11,15-16,18,21,23,25,34H,12-14H2,1-8H3;6-8,14,16-17,19-20,22,29-31,34H,9-11H2,1-5H3;11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t32-,36-,38+,41-,42+,43+,44-,46-,52+,53-,54+;29-,34-,36+,38-,39+,40+,41-,43-,49+,50-,51+;28-,32-,34+,36-,37+,38+,39-,41-,47+,48-,49+;25-,27-,28+,31-,32+,33+,34-,36-,42+,43-,44+;14-,18-,20+,22+,23-,25-,28+,29-,30+;15-,16-,18+,21+,23-,25-,28+,29+,30+;15-,16-,18+,21+,23-,25-,28+,29-,30+;14-,16-,17+,19+,20-,22-,25+,26-,27+;11-,12-,13+,15+,16-,18-,20+,21+,22+/m000000000/s1.

Question 4

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate?

Accepted Answer

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate has a molecular weight of 6688.41 g/mol, XLogP of 46.62, 74 rotatable bonds, 24 hydrogen bond donors, and 115 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate is sourced from PubChem (CID 157342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
PubChem CID	157342119
Molecular Formula	C337H464N4O103S12Si3
Molecular Weight	6688.41 g/mol
Exact Mass	6682.71
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1,12-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-[4-(methyldisulfanyl)butanoyloxy]-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10R,12R,15S)-4-acetyloxy-1-hydroxy-9,10,12,14,15,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,15-dihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-15-[(2R,3R)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-tri(propan-2-yl)silyloxypropanoyl]oxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] thiophene-2-carboxylate;[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-1,2,9,12,15-pentahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
SMILES	CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C.CC(=O)O[C@]12CO[C@@H]1C[C@H](C)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](C)C[C@@](O)([C@@H](OC(=O)c4cccs4)[C@H]21)C3(C)C.CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](O)[C@H]21)C3(C)C.CSSCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CSSCCCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccs3)[C@]3(O)C[C@H](OC(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](NC(=O)OC(C)(C)C)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2C
InChI	InChI=1S/C54H79NO15S3Si.C51H73NO15SSi.C49H71NO14SSi.C44H57NO16S3.C30H38O10S.2C30H40O7S.C27H34O10S.C22H32O9/c1-29(2)74(30(3)4,31(5)6)70-43(41(35-20-17-23-63-35)55-49(61)69-50(10,11)12)48(60)65-36-27-54(62)46(67-47(59)37-21-18-24-72-37)44-52(15,32(7)26-38-53(44,28-64-38)68-34(9)56)45(58)42(40(33(36)8)51(54,13)14)66-39(57)22-19-25-73-71-16;1-26(2)69(27(3)4,28(5)6)67-40(38(33-19-17-21-60-33)52-46(58)66-47(11,12)13)45(57)63-34-24-51(59)43(64-44(56)35-20-18-22-68-35)41-49(16,29(7)23-36-50(41,25-61-36)65-32(10)54)42(55)39(62-31(9)53)37(30(34)8)48(51,14)15;1-25(2)66(26(3)4,27(5)6)64-38(36(31-18-16-20-58-31)50-44(56)63-45(10,11)12)43(55)60-32-23-49(57)41(61-42(54)33-19-17-21-65-33)39-47(15,40(53)37(52)35(29(32)8)46(49,13)14)28(7)22-34-48(39,24-59-34)62-30(9)51;1-22-25(57-38(52)32(49)31(24-13-10-16-55-24)45-39(53)61-40(3,4)5)20-44(54)36(59-37(51)26-14-11-17-63-26)34-42(8,27(47)19-28-43(34,21-56-28)60-23(2)46)35(50)33(30(22)41(44,6)7)58-29(48)15-12-18-64-62-9;1-14-11-20-29(13-37-20,40-17(4)32)23-25(39-26(35)19-9-8-10-41-19)30(36)12-18(33)15(2)21(27(30,5)6)22(38-16(3)31)24(34)28(14,23)7;21-15-13-30(34)25(36-26(33)20-10-9-11-38-20)23-28(8,24(32)18(4)22(17(15)3)27(30,6)7)16(2)12-21-29(23,14-35-21)37-19(5)31;1-12-14(29)10-27(34)22(36-23(33)15-7-6-8-38-15)20-25(5,21(32)19(31)18(12)24(27,3)4)16(30)9-17-26(20,11-35-17)37-13(2)28;1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h17-18,20-21,23-24,29-32,36,38,41-44,46,62H,19,22,25-28H2,1-16H3,(H,55,61);17-22,26-29,34,36,38-41,43,59H,23-25H2,1-16H3,(H,52,58);16-21,25-28,32,34,36-39,41,52,57H,22-24H2,1-15H3,(H,50,56);10-11,13-14,16-17,25,27-28,31-34,36,47,49,54H,12,15,18-21H2,1-9H3,(H,45,53);8-10,14,18,20,22-23,25,33,36H,11-13H2,1-7H3;29-11,15-16,18,21,23,25,34H,12-14H2,1-8H3;6-8,14,16-17,19-20,22,29-31,34H,9-11H2,1-5H3;11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t32-,36-,38+,41-,42+,43+,44-,46-,52+,53-,54+;29-,34-,36+,38-,39+,40+,41-,43-,49+,50-,51+;28-,32-,34+,36-,37+,38+,39-,41-,47+,48-,49+;25-,27-,28+,31-,32+,33+,34-,36-,42+,43-,44+;14-,18-,20+,22+,23-,25-,28+,29-,30+;15-,16-,18+,21+,23-,25-,28+,29+,30+;15-,16-,18+,21+,23-,25-,28+,29-,30+;14-,16-,17+,19+,20-,22-,25+,26-,27+;11-,12-,13+,15+,16-,18-,20+,21+,22+/m000000000/s1
InChIKey	BGNCLVWSRQSHDA-WPCKJCANSA-N
XLogP	46.62
TPSA	1532.37 Å²
H-Bond Donors	24
H-Bond Acceptors	115
Rotatable Bonds	74
Heavy Atoms	459
Complexity	—

Rule	Value
MW ≤ 500	6688.41
LogP ≤ 5	46.62
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	115

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions