[(2S,4aR,6S,7R,8S,8aS)-2-[(2-cyanophenyl)methyl]-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate

Systemtic Name: [(2S,4aR,6S,7R,8S,8aS)-2-[(2-cyanophenyl)methyl]-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-(phenylcarbonyloxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate Openeye Name: [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-2-[(2-cyanophenyl)methyl]-6-[(2R,3R,4S,5R,6S)-4,5-dibenzyloxy-2-(benzyloxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate CAS Name: benzoic acid [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-2-[(2-cyanophenyl)methyl]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3-oxanyl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester IUPAC Name: [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-2-[(2-cyanophenyl)methyl]-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate Traditional Name: benzoic acid [(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-2-(2-cyanobenzyl)-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoxy-2-(benzoxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] ester Formula: C57H55NO13 MolecularWeight: 962.0455

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(C(C(O1)COCC2=CC=CC=C2)OC3C(C(C4C(O3)COC(O4)CC5=CC=CC=C5C#N)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

Isomeric SMILES

CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@@H](O4)CC5=CC=CC=C5C#N)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9

InChI

InChI=1S/C57H55NO13/c1-61-56-52(65-35-40-23-11-4-12-24-40)50(64-34-39-21-9-3-10-22-39)48(45(66-56)36-62-33-38-19-7-2-8-20-38)71-57-53(70-55(60)42-27-15-6-16-28-42)51(69-54(59)41-25-13-5-14-26-41)49-46(67-57)37-63-47(68-49)31-43-29-17-18-30-44(43)32-58/h2-30,45-53,56-57H,31,33-37H2,1H3/t45-,46-,47+,48-,49+,50+,51+,52-,53-,56+,57+/m1/s1