[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
PubChem CID: 11968975
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | XBCCAJUTAOKGTM-WWQBJGJFSA-N |
| Fcsp3 | 0.5555555555555556 |
| Rotatable Bond Count | 18.0 |
| Heavy Atom Count | 56.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.243 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 796.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3S,4R,5R)-2-(acetyloxymethyl)-3-benzoyloxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.79898502857143 |
| Inchi | InChI=1S/C36H44O20/c1-17(39)49-16-36(31(25(42)21(13-37)55-36)54-33(47)20-11-7-4-8-12-20)56-35-30(28(45)29(50-18(2)40)22(14-38)51-35)53-34-27(44)26(43)24(41)23(52-34)15-48-32(46)19-9-5-3-6-10-19/h3-12,21-31,34-35,37-38,41-45H,13-16H2,1-2H3/t21-,22-,23-,24-,25-,26+,27-,28+,29-,30-,31+,34+,35+,36+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)C2=CC=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC=CC=C5)O)O)O |
| Xlogp | -1.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H44O20 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Telephioides (Plant) Rel Props:Source_db:cmaup_ingredients