(2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24787197
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C20H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEILEXLUXQOARF-PRANTESUSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.233 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.614 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(6E,12E)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.3448032 |
| Inchi | InChI=1S/C20H28O8/c21-12-8-5-3-1-2-4-6-10-15(11-7-9-13-22)27-20-19(26)18(25)17(24)16(14-23)28-20/h5-6,8,10,15-26H,7,9,11-14H2/b8-5+,10-6+/t15?,16-,17-,18+,19-,20-/m1/s1 |
| Smiles | C(CCO)CC(/C=C/C#CC#C/C=C/CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients