[(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetyloxy-2-(2-methoxyethyl)oxetan-3-yl]-3-methoxy-4,10,11,11-tetramethyl-9-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-hexanoyl]oxy-7-oxidanyl-2-oxidanylidene-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] benzoate

Systemtic Name: [(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetyloxy-2-(2-methoxyethyl)oxetan-3-yl]-3-methoxy-4,10,11,11-tetramethyl-9-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-hexanoyl]oxy-7-oxidanyl-2-oxidanylidene-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] benzoate Openeye Name: [(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetoxy-2-(2-methoxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-5-methyl-hexanoyl]oxy-7-hydroxy-3-methoxy-4,10,11,11-tetramethyl-2-oxo-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] benzoate CAS Name: benzoic acid [(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetyloxy-2-(2-methoxyethyl)-3-oxetanyl]-7-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexoxy]-3-methoxy-4,10,11,11-tetramethyl-2-oxo-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] ester IUPAC Name: [(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetyloxy-2-(2-methoxyethyl)oxetan-3-yl]-7-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-methoxy-4,10,11,11-tetramethyl-2-oxo-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] benzoate Traditional Name: benzoic acid [(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetoxy-2-(2-methoxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-5-methyl-hexanoyl]oxy-7-hydroxy-2-keto-3-methoxy-4,10,11,11-tetramethyl-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] ester Formula: C43H61NO14 MolecularWeight: 815.94274

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=O)C(=C(C(C(C(C2(C)C)(CC1OC(=O)C(C(CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C3=CC=CC=C3)C4(COC4CCOC)OC(=O)C)C)OC

Isomeric SMILES

CC1=C2C(=O)/C(=C(\[C@H]([C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](CC(C)C)NC(=O)OC(C)(C)C)O)O)OC(=O)C3=CC=CC=C3)[C@@]4(CO[C@@H]4CCOC)OC(=O)C)/C)/OC

InChI

InChI=1S/C43H61NO14/c1-23(2)20-28(44-39(50)58-40(6,7)8)33(46)38(49)55-29-21-43(51)36(56-37(48)27-16-14-13-15-17-27)32(42(57-26(5)45)22-54-30(42)18-19-52-11)25(4)35(53-12)34(47)31(24(29)3)41(43,9)10/h13-17,23,28-30,32-33,36,46,51H,18-22H2,1-12H3,(H,44,50)/b35-25+/t28-,29-,30+,32+,33+,36-,42-,43+/m0/s1