Unii-J2SJ3W6H9R
(2S,3R,4S,5S,6R)-2-[2-[6-[2,4-dimethoxy-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Liriodendrin|Acanthoside D|2-Bromo-3-nitrobenzoic acid|beta-D-Glucopyranoside, (tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-4,1-phenylenebis-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-|(2S,3R,4S,5S,6R)-2-[2-[6-[2,4-dimethoxy-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Molecular Formula | C46H66O30 |
|---|---|
| Molecular Weight | 1098.3639 g/mol |
| LogP | -7.489 |
| Topological Polar Surface Area | 452.9 Ų |
| Hydrogen Bond Donors | 16 |
| Hydrogen Bond Acceptors | 30 |
| Rotatable Bonds | 18 |
| Exact Mass | 1098.3639 |
| Monoisotopic Mass | 1098.3639 |
| Heavy Atoms | 76 |
| Complexity | 2098.7458 |
Chemical Identifiers
| CAS Number | 573-44-4 |
|---|---|
| SMILES | COC1=C(C(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3C4COC(C4CO3)C5=C(C(=C(C=C5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
Product Overview
Unii-J2SJ3W6H9R (CAS 573-44-4), with molecular formula C46H66O30 and molecular weight 1098.3639 g/mol. IUPAC: (2S,3R,4S,5S,6R)-2-[2-[6-[2,4-dimethoxy-3,6-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.