(2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxynonadecanamide
PubChem CID: 163060478
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxynonadecanamide |
| Prediction Hob | 0.0 |
| Xlogp | 11.3 |
| Molecular Formula | C43H85NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HADOFAISKHWILI-JSAYAKFRSA-N |
| Fcsp3 | 0.9767441860465116 |
| Logs | -6.282 |
| Rotatable Bond Count | 37.0 |
| Logd | 4.859 |
| Compound Name | (2R)-N-[(2R,3R,5R)-3,5-dihydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxynonadecanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 775.617 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 775.617 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 776.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.555929999999996 |
| Inchi | InChI=1S/C43H85NO10/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-36(47)42(52)44-35(33-53-43-41(51)40(50)39(49)38(32-45)54-43)37(48)31-34(46)29-27-25-23-21-19-14-12-10-8-6-4-2/h34-41,43,45-51H,3-33H2,1-2H3,(H,44,52)/t34-,35-,36-,37-,38-,39-,40+,41-,43-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](C[C@@H](CCCCCCCCCCCCC)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients