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

Systemtic Name: (1S,3S,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-1-[(4S,5R)-4-ethanoyl-5-methyl-3-methylidene-6-phenyl-hexyl]-3-methoxycarbonyl-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Openeye Name: (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyl-5-methyl-3-methylene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-methoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid CAS Name: (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyl-5-methyl-3-methylene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-4,7-dihydroxy-3-methoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid IUPAC Name: (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyl-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-methoxycarbonyl-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Traditional Name: (1S,3S,4S,5R,6R,7R)-1-[3-[(1S,2R)-1-acetyl-2-methyl-3-phenyl-propyl]but-3-enyl]-3-carbomethoxy-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Formula: C36H48O13 MolecularWeight: 688.75852

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

InChI

InChI=1S/C36H48O13/c1-8-20(2)18-21(3)14-15-26(38)47-29-28(39)34(17-16-22(4)27(24(6)37)23(5)19-25-12-10-9-11-13-25)48-30(31(40)46-7)35(45,32(41)42)36(29,49-34)33(43)44/h9-15,20-21,23,27-30,39,45H,4,8,16-19H2,1-3,5-7H3,(H,41,42)(H,43,44)/b15-14+/t20-,21+,23+,27+,28+,29+,30+,34-,35+,36-/m0/s1