2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11968908
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 281.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C38H48O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LIZINHINKPEWIG-SMHJSWBXSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.713 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.369 |
| Compound Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 792.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.284 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 792.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3886322285714305 |
| Inchi | InChI=1S/C38H48O18/c1-2-23-24(15-28(42)52-18-27-30(44)32(46)33(47)37(55-27)51-14-12-20-5-9-22(41)10-6-20)25(35(49)50-13-11-19-3-7-21(40)8-4-19)17-53-36(23)56-38-34(48)31(45)29(43)26(16-39)54-38/h2-10,17,24,26-27,29-34,36-41,43-48H,11-16,18H2,1H3/b23-2+/t24-,26+,27+,29+,30-,31-,32-,33+,34+,36-,37+,38-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OCCC3=CC=C(C=C3)O)CC(=O)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OCCC5=CC=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients