(6S)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecanoic acid
PubChem CID: 101514199
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| 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]oxyoctadecanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C24H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMGHRTIYNPADKG-GUPOWHDASA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -3.571 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.389 |
| Compound Name | (6S)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4782688 |
| Inchi | InChI=1S/C24H46O8/c1-2-3-4-5-6-7-8-9-10-11-14-18(15-12-13-16-20(26)27)31-24-23(30)22(29)21(28)19(17-25)32-24/h18-19,21-25,28-30H,2-17H2,1H3,(H,26,27)/t18-,19+,21+,22-,23+,24+/m0/s1 |
| Smiles | CCCCCCCCCCCC[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