[(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(phenylcarbonyloxy)-3-phenylmethoxy-6-phenylsulfanyl-oxan-4-yl]oxy-oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(2-chloranylethanoyloxy)-6-methyl-5-phenylmethoxy-oxan-3-yl] benzoate

Systemtic Name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(phenylcarbonyloxy)-3-phenylmethoxy-6-phenylsulfanyl-oxan-4-yl]oxy-oxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(2-chloranylethanoyloxy)-6-methyl-5-phenylmethoxy-oxan-3-yl] benzoate Openeye Name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetoxy-2-(acetoxymethyl)-6-[(2S,3S,4R,5R,6S)-5-benzoyloxy-3-benzyloxy-2-methyl-6-phenylsulfanyl-tetrahydropyran-4-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dibenzyloxy-6-(benzyloxymethyl)tetrahydropyran-3-yl]oxy-5-benzyloxy-4-(2-chloroacetyl)oxy-6-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4R,5S,6S)-2-[[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-3-phenylmethoxy-6-(phenylthio)-4-oxanyl]oxy]-4-oxanyl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-oxanyl]oxy]-4-(2-chloro-1-oxoethoxy)-6-methyl-5-phenylmethoxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4R,5R,6S)-5-benzoyloxy-2-methyl-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(2-chloroacetyl)oxy-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetoxy-2-(acetoxymethyl)-6-[(2S,3S,4R,5R,6S)-3-benzoxy-5-benzoyloxy-2-methyl-6-(phenylthio)tetrahydropyran-4-yl]oxy-tetrahydropyran-4-yl]oxy-4,5-dibenzoxy-6-(benzoxymethyl)tetrahydropyran-3-yl]oxy-5-benzoxy-4-(2-chloroacetyl)oxy-6-methyl-tetrahydropyran-3-yl] ester Formula: C87H92ClNO23S MolecularWeight: 1587.17228

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC(=O)C)COC(=O)C)OC4C(C(OC(C4OC(=O)C5=CC=CC=C5)SC6=CC=CC=C6)C)OCC7=CC=CC=C7)NC(=O)C)COCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)CCl)OCC1=CC=CC=C1

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3OC(=O)C)COC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4OC(=O)C5=CC=CC=C5)SC6=CC=CC=C6)C)OCC7=CC=CC=C7)NC(=O)C)COCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OC(=O)C1=CC=CC=C1)OC(=O)CCl)OCC1=CC=CC=C1

InChI

InChI=1S/C87H92ClNO23S/c1-54-71(98-48-60-32-16-7-17-33-60)77(107-69(93)46-88)80(108-82(94)64-40-24-11-25-41-64)85(102-54)112-79-76(101-51-63-38-22-10-23-39-63)73(100-50-62-36-20-9-21-37-62)67(52-96-47-59-30-14-6-15-31-59)106-86(79)110-75-70(89-56(3)90)84(105-68(53-97-57(4)91)74(75)104-58(5)92)111-78-72(99-49-61-34-18-8-19-35-61)55(2)103-87(113-66-44-28-13-29-45-66)81(78)109-83(95)65-42-26-12-27-43-65/h6-45,54-55,67-68,70-81,84-87H,46-53H2,1-5H3,(H,89,90)/t54-,55-,67+,68+,70+,71-,72-,73-,74+,75+,76-,77+,78+,79+,80+,81+,84+,85-,86+,87-/m0/s1