tert-butyl (2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methyl-butanoate

Systemtic Name: tert-butyl (2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methyl-butanoate Openeye Name: tert-butyl (2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetoxy-6-(acetoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(benzyloxycarbonylamino)propanoyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[(2S)-3-[[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-1-oxo-2-(phenylmethoxycarbonylamino)propyl]amino]-3-methylbutanoic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate Traditional Name: (2S)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetoxy-6-(acetoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(benzyloxycarbonylamino)propanoyl]amino]-3-methyl-butyric acid tert-butyl ester Formula: C46H65N3O22 MolecularWeight: 1012.0152

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC(C)(C)C)NC(=O)C(COC1C(C(C(C(O1)COC(=O)C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CC(C)[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C46H65N3O22/c1-22(2)34(42(58)71-46(10,11)12)49-41(57)31(48-45(59)63-18-30-16-14-13-15-17-30)19-62-43-35(47-23(3)50)38(65-27(7)54)36(32(68-43)20-60-24(4)51)70-44-40(67-29(9)56)39(66-28(8)55)37(64-26(6)53)33(69-44)21-61-25(5)52/h13-17,22,31-40,43-44H,18-21H2,1-12H3,(H,47,50)(H,48,59)(H,49,57)/t31-,32+,33+,34-,35+,36+,37-,38+,39-,40+,43+,44-/m0/s1