[(3E,5R,6S,7S,9S)-5-[(2R,3S)-3-acetyloxy-2-(2-hydroxyethyl)oxetan-3-yl]-4,10,11,11-tetramethyl-9-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-hexanoyl]oxy-7-oxidanyl-2-oxidanylidene-3-phenylmethoxycarbonyloxy-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-hydroxyethyl)oxetan-3-yl]-4,10,11,11-tetramethyl-9-[(2R,3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxidanyl-hexanoyl]oxy-7-oxidanyl-2-oxidanylidene-3-phenylmethoxycarbonyloxy-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-hydroxyethyl)oxetan-3-yl]-3-benzyloxycarbonyloxy-9-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-5-methyl-hexanoyl]oxy-7-hydroxy-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-hydroxyethyl)-3-oxetanyl]-7-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxohexoxy]-4,10,11,11-tetramethyl-2-oxo-3-phenylmethoxycarbonyloxy-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-hydroxyethyl)oxetan-3-yl]-7-hydroxy-9-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-4,10,11,11-tetramethyl-2-oxo-3-phenylmethoxycarbonyloxy-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-hydroxyethyl)oxetan-3-yl]-9-[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-5-methyl-hexanoyl]oxy-3-carbobenzoxyoxy-7-hydroxy-2-keto-4,10,11,11-tetramethyl-6-bicyclo[5.3.1]undeca-1(10),3-dienyl] ester Formula: C49H63NO16 MolecularWeight: 922.02162

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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(COC4CCO)OC(=O)C)C)OC(=O)OCC5=CC=CC=C5

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]4CCO)OC(=O)C)/C)/OC(=O)OCC5=CC=CC=C5

InChI

InChI=1S/C49H63NO16/c1-27(2)23-33(50-44(57)66-46(6,7)8)38(53)43(56)62-34-24-49(59)41(64-42(55)32-19-15-12-16-20-32)37(48(65-30(5)52)26-61-35(48)21-22-51)29(4)40(39(54)36(28(34)3)47(49,9)10)63-45(58)60-25-31-17-13-11-14-18-31/h11-20,27,33-35,37-38,41,51,53,59H,21-26H2,1-10H3,(H,50,57)/b40-29+/t33-,34-,35+,37+,38+,41-,48-,49+/m0/s1