tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl)-7-(2-methoxypropan-2-yloxy)-6-(3-methylbut-3-enoyloxy)-4-oxidanyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Systemtic Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl)-7-(2-methoxypropan-2-yloxy)-6-(3-methylbut-3-enoyloxy)-4-oxidanyl-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Openeye Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4-hydroxy-7-(1-methoxy-1-methyl-ethoxy)-6-(3-methylbut-3-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate CAS Name: (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(3-methyl-1-oxobut-3-enoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-(3-methylbut-3-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Traditional Name: (1R,3S,4S,5S,6R,7R)-1-[3-(1-acetoxy-2-methyl-3-phenyl-propyl)but-3-enyl]-4-hydroxy-7-(1-methoxy-1-methyl-ethoxy)-6-(3-methylbut-3-enoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester Formula: C46H68O15 MolecularWeight: 861.02312

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC1=CC=CC=C1)C(C(=C)CCC23C(C(C(O2)(C(C(O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)CC(=C)C)OC(C)(C)OC)OC(=O)C

Isomeric SMILES

CC(CC1=CC=CC=C1)C(C(=C)CC[C@]23[C@@H]([C@H]([C@](O2)([C@@]([C@H](O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)OC(=O)CC(=C)C)OC(C)(C)OC)OC(=O)C

InChI

InChI=1S/C46H68O15/c1-27(2)25-32(48)55-35-34(56-43(15,16)53-17)44(24-23-28(3)33(54-30(5)47)29(4)26-31-21-19-18-20-22-31)57-36(37(49)58-40(6,7)8)45(52,38(50)59-41(9,10)11)46(35,61-44)39(51)60-42(12,13)14/h18-22,29,33-36,52H,1,3,23-26H2,2,4-17H3/t29?,33?,34-,35-,36-,44-,45-,46-/m1/s1