tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenyl-hexyl]-6-[(E,6R)-6-methyl-9-phenyl-non-4-enoyl]oxy-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

Systemtic Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenyl-hexyl]-6-[(E,6R)-6-methyl-9-phenyl-non-4-enoyl]oxy-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Openeye Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetoxy-5-methyl-6-phenyl-hexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenyl-non-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate CAS Name: (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-1-oxo-9-phenylnon-4-enoxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester IUPAC Name: tritert-butyl (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetyloxy-5-methyl-6-phenylhexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenylnon-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate Traditional Name: (1S,3S,4S,5R,6R,7R)-1-[(4R,5R)-4-acetoxy-5-methyl-6-phenyl-hexyl]-4,7-dihydroxy-6-[(E,6R)-6-methyl-9-phenyl-non-4-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid tritert-butyl ester Formula: C52H74O14 MolecularWeight: 923.13556

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCC1=CC=CC=C1)C=CCCC(=O)OC2C(C3(OC(C(C2(O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)CCCC(C(C)CC4=CC=CC=C4)OC(=O)C)O

Isomeric SMILES

C[C@H](CCCC1=CC=CC=C1)/C=C/CCC(=O)O[C@@H]2[C@H]([C@]3(O[C@@H]([C@]([C@@]2(O3)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)CCC[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O

InChI

InChI=1S/C52H74O14/c1-34(24-21-29-37-25-15-13-16-26-37)23-19-20-31-40(54)61-42-41(55)50(32-22-30-39(60-36(3)53)35(2)33-38-27-17-14-18-28-38)62-43(44(56)63-47(4,5)6)51(59,45(57)64-48(7,8)9)52(42,66-50)46(58)65-49(10,11)12/h13-19,23,25-28,34-35,39,41-43,55,59H,20-22,24,29-33H2,1-12H3/b23-19+/t34-,35+,39+,41+,42+,43+,50-,51+,52-/m0/s1