[(1S,4aR,7S,7aS)-1-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-7-oxidanyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-methoxy-4-[(2S,3R,4R,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-benzoate

Systemtic Name: [(1S,4aR,7S,7aS)-1-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-7-oxidanyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-methoxy-4-[(2S,3R,4R,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-benzoate Openeye Name: [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-methoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzoate CAS Name: 3-methoxy-4-[[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]benzoic acid [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] ester IUPAC Name: [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 3-methoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate Traditional Name: 3-methoxy-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-benzoic acid [(1S,4aR,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] ester Formula: C29H40O16 MolecularWeight: 644.6183

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C(=O)OC3CC(C4C3C=COC4OC5C(C(C(C(O5)CO)O)O)O)(C)O)OC)O)O)O

Isomeric SMILES

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2)C(=O)OC3C[C@]([C@@H]4[C@H]3C=CO[C@H]4O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)O)O)O

InChI

InChI=1S/C29H40O16/c1-11-19(31)21(33)23(35)27(41-11)43-14-5-4-12(8-15(14)39-3)25(37)42-16-9-29(2,38)18-13(16)6-7-40-26(18)45-28-24(36)22(34)20(32)17(10-30)44-28/h4-8,11,13,16-24,26-28,30-36,38H,9-10H2,1-3H3/t11-,13+,16?,17-,18-,19+,20-,21-,22-,23-,24-,26+,27+,28+,29+/m1/s1