ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate
PubChem CID: 73355243
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2419613 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C22H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHEGHWWLQLFYEI-OVEFDYOPSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -1.276 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.758 |
| Compound Name | ethyl (2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0423641428571435 |
| Inchi | InChI=1S/C22H32O13/c1-2-31-20(30)19(10-6-4-3-5-7-10)35-22-18(29)16(27)14(25)12(34-22)9-32-21-17(28)15(26)13(24)11(8-23)33-21/h3-7,11-19,21-29H,2,8-9H2,1H3/t11-,12-,13-,14-,15+,16+,17-,18-,19-,21-,22+/m1/s1 |
| Smiles | CCOC(=O)[C@@H](C1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all