dimethyl (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-3-(1H-imidazol-5-yl)-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate

Systemtic Name: dimethyl (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-3-(1H-imidazol-5-yl)-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate Openeye Name: dimethyl (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(1H-imidazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate CAS Name: (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-4,7-dihydroxy-3-(1H-imidazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(1H-imidazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylate Traditional Name: (1S,4S,5R,6R,7R)-1-[3-[(1S,2R)-1-acetoxy-2-methyl-3-phenyl-propyl]but-3-enyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(1H-imidazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid dimethyl ester Formula: C39H52N2O12 MolecularWeight: 740.83638

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)OC)(C(=O)OC)O)C3=CN=CN3)CCC(=C)C(C(C)CC4=CC=CC=C4)OC(=O)C)O

Isomeric SMILES

CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(OC([C@]([C@@]1(O2)C(=O)OC)(C(=O)OC)O)C3=CN=CN3)CCC(=C)[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O

InChI

InChI=1S/C39H52N2O12/c1-9-23(2)19-24(3)15-16-30(43)51-34-32(44)37(18-17-25(4)31(50-27(6)42)26(5)20-28-13-11-10-12-14-28)52-33(29-21-40-22-41-29)38(47,35(45)48-7)39(34,53-37)36(46)49-8/h10-16,21-24,26,31-34,44,47H,4,9,17-20H2,1-3,5-8H3,(H,40,41)/b16-15+/t23-,24+,26+,31+,32+,33?,34+,37-,38+,39-/m0/s1