(6S)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid
PubChem CID: 101514201
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (6S)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C28H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJIFQSNWLPVVIY-XALMEILOSA-N |
| Fcsp3 | 0.9642857142857144 |
| Logs | -3.58 |
| Rotatable Bond Count | 23.0 |
| Logd | 3.015 |
| Compound Name | (6S)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.929238400000001 |
| Inchi | InChI=1S/C28H54O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22(19-16-17-20-24(30)31)35-28-27(34)26(33)25(32)23(21-29)36-28/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/t22-,23+,25+,26-,27+,28+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCC[C@@H](CCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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