[(2S,3R,5S,6R)-3,5-dimethoxy-2,4,6-tris(oxidanyl)cyclohexyl] 4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate

Systemtic Name: [(2S,3R,5S,6R)-3,5-dimethoxy-2,4,6-tris(oxidanyl)cyclohexyl] 4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate Openeye Name: [(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-dimethoxy-cyclohexyl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoate CAS Name: 3,5-bis(3-methylbut-2-enyl)-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]benzoic acid [(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl] ester IUPAC Name: [(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-dimethoxycyclohexyl] 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate Traditional Name: 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-benzoic acid [(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-dimethoxy-cyclohexyl] ester Formula: C31H46O13 MolecularWeight: 626.68914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=CCC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)CC=C(C)C)C(=O)OC3C(C(C(C(C3O)OC)O)OC)O)C

Isomeric SMILES

CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC3[C@@H]([C@H](C([C@H]([C@@H]3O)OC)O)OC)O)C

InChI

InChI=1S/C31H46O13/c1-14(2)7-9-16-11-18(30(39)43-29-24(37)27(40-5)23(36)28(41-6)25(29)38)12-17(10-8-15(3)4)26(16)44-31-22(35)21(34)20(33)19(13-32)42-31/h7-8,11-12,19-25,27-29,31-38H,9-10,13H2,1-6H3/t19-,20-,21+,22-,23?,24-,25+,27+,28-,29?,31+/m1/s1