(6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyicosanoic acid
PubChem CID: 102393220
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 600.0 |
| 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]oxyicosanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJABOUSXMVFVRD-XALMEILOSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.55 |
| Rotatable Bond Count | 23.0 |
| Logd | 2.862 |
| Compound Name | (6S)-6-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyicosanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.285133000000001 |
| Inchi | InChI=1S/C28H52O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-22(18-15-16-19-24(30)31)36-28-27(34)26(33)25(32)23(37-28)20-35-21(2)29/h22-23,25-28,32-34H,3-20H2,1-2H3,(H,30,31)/t22-,23+,25+,26-,27+,28+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[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