[(2R,3R,4R,5S)-3-[(2S,3R,4S,5R,6R)-6-(hexanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4,6-bis(oxidanyl)phenyl]-5-oxidanyl-oxan-4-yl] (2E,4E,12E)-8,14-dimethyl-7-oxidanyl-hexadeca-2,4,12-trienoate

Systemtic Name: [(2R,3R,4R,5S)-3-[(2S,3R,4S,5R,6R)-6-(hexanoyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4,6-bis(oxidanyl)phenyl]-5-oxidanyl-oxan-4-yl] (2E,4E,12E)-8,14-dimethyl-7-oxidanyl-hexadeca-2,4,12-trienoate Openeye Name: [(3S,4R,5R,6R)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-[(2S,3R,4S,5R,6R)-6-(hexanoyloxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2E,4E,12E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,12-trienoate CAS Name: (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoic acid [(3S,4R,5R,6R)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(1-oxohexoxymethyl)-2-oxanyl]oxy]-4-oxanyl] ester IUPAC Name: [(3S,4R,5R,6R)-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-[(2S,3R,4S,5R,6R)-6-(hexanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,12E)-7-hydroxy-8,14-dimethylhexadeca-2,4,12-trienoate Traditional Name: (2E,4E,12E)-7-hydroxy-8,14-dimethyl-hexadeca-2,4,12-trienoic acid [(3S,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-(caproyloxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(2,4-dihydroxy-6-methylol-phenyl)-3-hydroxy-6-methylol-tetrahydropyran-4-yl] ester Formula: C43H66O16 MolecularWeight: 838.97454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)OCC1C(C(C(C(O1)OC2C(OC(C(C2OC(=O)C=CC=CCC(C(C)CCCC=CC(C)CC)O)O)C3=C(C=C(C=C3CO)O)O)CO)O)O)O

Isomeric SMILES

CCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC(=O)/C=C/C=C/CC(C(C)CCC/C=C/C(C)CC)O)O)C3=C(C=C(C=C3CO)O)O)CO)O)O)O

InChI

InChI=1S/C43H66O16/c1-5-7-10-18-33(49)55-24-32-36(51)37(52)38(53)43(57-32)59-40-31(23-45)56-41(35-27(22-44)20-28(46)21-30(35)48)39(54)42(40)58-34(50)19-14-9-13-17-29(47)26(4)16-12-8-11-15-25(3)6-2/h9,11,13-15,19-21,25-26,29,31-32,36-48,51-54H,5-8,10,12,16-18,22-24H2,1-4H3/b13-9+,15-11+,19-14+/t25?,26?,29?,31-,32-,36+,37+,38-,39+,40-,41?,42-,43+/m1/s1