(1S,3R,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-3-(hydroxymethyl)-1-[(4S,5R)-5-methyl-3-methylidene-4-oxidanyl-6-phenyl-hexyl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

Systemtic Name: (1S,3R,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-3-(hydroxymethyl)-1-[(4S,5R)-5-methyl-3-methylidene-4-oxidanyl-6-phenyl-hexyl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Openeye Name: (1S,3R,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(hydroxymethyl)-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenyl-hexyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid CAS Name: (1S,3R,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-4,7-dihydroxy-3-(hydroxymethyl)-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid IUPAC Name: (1S,3R,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-(hydroxymethyl)-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Traditional Name: (1S,3R,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[3-[(1S,2R)-1-hydroxy-2-methyl-3-phenyl-propyl]but-3-enyl]-3-methylol-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Formula: C33H46O12 MolecularWeight: 634.71114

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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)O)(C(=O)O)O)CO)CCC(=C)C(C(C)CC3=CC=CC=C3)O)O

Isomeric SMILES

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

InChI

InChI=1S/C33H46O12/c1-6-19(2)16-20(3)12-13-25(35)43-28-27(37)31(15-14-21(4)26(36)22(5)17-23-10-8-7-9-11-23)44-24(18-34)32(42,29(38)39)33(28,45-31)30(40)41/h7-13,19-20,22,24,26-28,34,36-37,42H,4,6,14-18H2,1-3,5H3,(H,38,39)(H,40,41)/b13-12+/t19-,20+,22+,24+,26+,27+,28+,31-,32+,33-/m0/s1