(1R,3S,4S,5S,6R,7R)-1-[(4S,5R)-5-methyl-3-methylidene-4-oxidanyl-6-phenyl-hexyl]-6-(6-methyl-3-oxidanyl-octanoyl)oxy-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Systemtic Name: (1R,3S,4S,5S,6R,7R)-1-[(4S,5R)-5-methyl-3-methylidene-4-oxidanyl-6-phenyl-hexyl]-6-(6-methyl-3-oxidanyl-octanoyl)oxy-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Openeye Name: (1R,3S,4S,5S,6R,7R)-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-(3-hydroxy-6-methyl-octanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid CAS Name: (1R,3S,4S,5S,6R,7R)-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenylhexyl]-6-(3-hydroxy-6-methyl-1-oxooctoxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid IUPAC Name: (1R,3S,4S,5S,6R,7R)-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Traditional Name: (1R,3S,4S,5S,6R,7R)-4,7-dihydroxy-6-(3-hydroxy-6-methyl-octanoyl)oxy-1-[3-[(1S,2R)-1-hydroxy-2-methyl-3-phenyl-propyl]but-3-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid Formula: C32H44O14 MolecularWeight: 652.68336

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCC(CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)C(C(C)CC3=CC=CC=C3)O)O)O

Isomeric SMILES

CCC(C)CCC(CC(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)O)O)O

InChI

InChI=1S/C32H44O14/c1-5-17(2)11-12-21(33)16-22(34)44-25-24(36)30(14-13-18(3)23(35)19(4)15-20-9-7-6-8-10-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h6-10,17,19,21,23-26,33,35-36,43H,3,5,11-16H2,1-2,4H3,(H,37,38)(H,39,40)(H,41,42)/t17?,19-,21?,23-,24-,25-,26-,30-,31-,32-/m1/s1