[(4aR,5S,6R,7aS)-7-(acetyloxymethyl)-6,7-bis(oxidanyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate

Systemtic Name: [(4aR,5S,6R,7aS)-7-(acetyloxymethyl)-6,7-bis(oxidanyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate Openeye Name: [(4aR,5S,6R,7aS)-7-(acetoxymethyl)-6,7-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(4aR,5S,6R,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-1-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)-2-oxanyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] ester IUPAC Name: [(4aR,5S,6R,7aS)-7-(acetyloxymethyl)-6,7-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(4aR,5S,6R,7aS)-7-(acetoxymethyl)-6,7-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] ester Formula: C33H40O18 MolecularWeight: 724.6599

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)OC2C3C(C=CO2)C(C(C3(COC(=O)C)O)O)OC(=O)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@H]3[C@@H](C=CO2)[C@@H]([C@H](C3(COC(=O)C)O)O)OC(=O)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C33H40O18/c1-15(34)44-13-23-26(46-17(3)36)27(47-18(4)37)28(48-19(5)38)32(49-23)51-31-24-22(11-12-43-31)25(29(39)33(24,41)14-45-16(2)35)50-30(40)20-7-9-21(42-6)10-8-20/h7-12,22-29,31-32,39,41H,13-14H2,1-6H3/t22-,23-,24-,25+,26-,27+,28-,29-,31?,32+,33?/m1/s1