(6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecanoic acid
PubChem CID: 91395813
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSMOJPHNAHXCJA-CAMKMCDZSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.603 |
| Rotatable Bond Count | 21.0 |
| Logd | 2.588 |
| Compound Name | (6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyoctadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5627982000000005 |
| Inchi | InChI=1S/C26H48O9/c1-3-4-5-6-7-8-9-10-11-12-15-20(16-13-14-17-22(28)29)34-26-25(32)24(31)23(30)21(35-26)18-33-19(2)27/h20-21,23-26,30-32H,3-18H2,1-2H3,(H,28,29)/t20-,21+,23+,24-,25+,26+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H](CCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysothamnus Viscidiflorus (Plant) Rel Props:Source_db:cmaup_ingredients