(6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxydocosanoic acid
PubChem CID: 101514198
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| 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]oxydocosanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEEARQOYNNVDLT-XXAVWSCOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.448 |
| Rotatable Bond Count | 25.0 |
| Logd | 3.122 |
| Compound Name | (6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxydocosanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.013767800000003 |
| Inchi | InChI=1S/C30H56O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(20-17-18-21-26(32)33)38-30-29(36)28(35)27(34)25(39-30)22-37-23(2)31/h24-25,27-30,34-36H,3-22H2,1-2H3,(H,32,33)/t24-,25+,27+,28-,29+,30+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC[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