[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate
PubChem CID: 162988109
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C28H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQZJQFWBPIOHOB-IPHSUNGOSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.841 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.227 |
| Compound Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-6-octoxyoxan-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.554328400000002 |
| Inchi | InChI=1S/C28H48O10/c1-8-11-12-13-14-15-16-33-28-25(35-21(7)30)24(38-27(32)19(5)10-3)23(37-26(31)18(4)9-2)22(36-28)17-34-20(6)29/h18-19,22-25,28H,8-17H2,1-7H3/t18-,19-,22-,23-,24+,25-,28-/m1/s1 |
| Smiles | CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)[C@H](C)CC)OC(=O)[C@H](C)CC)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Source_db:cmaup_ingredients