(2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(1,3-dihydroxypropan-2-yloxy)-4-hydroxyoxolan-3-yl]oxyoxolane-3,4-diol
PubChem CID: 102339571
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(1,3-dihydroxypropan-2-yloxy)-4-hydroxyoxolan-3-yl]oxyoxolane-3,4-diol |
| Prediction Hob | 0.0 |
| Xlogp | -5.5 |
| Molecular Formula | C15H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIYYLDCMNHYDID-YZXWXWCESA-N |
| Fcsp3 | 1.0 |
| Logs | -0.529 |
| Rotatable Bond Count | 10.0 |
| Logd | -3.496 |
| Compound Name | (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3R,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(1,3-dihydroxypropan-2-yloxy)-4-hydroxyoxolan-3-yl]oxyoxolane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 416.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.7034687999999996 |
| Inchi | InChI=1S/C15H28O13/c16-1-5(2-17)25-15-10(24)13(12(27-15)7(21)4-19)28-14-9(23)8(22)11(26-14)6(20)3-18/h5-24H,1-4H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15-/m1/s1 |
| Smiles | C([C@H]([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2[C@@H](CO)O)OC(CO)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients