(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]henicosanamide
PubChem CID: 132487836
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| Compound Synonyms | CHEMBL4217149 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]henicosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 12.3 |
| Molecular Formula | C45H85NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHLYNRSKAQOEAG-CWPLRDPVSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.913 |
| Rotatable Bond Count | 37.0 |
| Logd | 5.174 |
| Compound Name | (2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]henicosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 783.622 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 783.622 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 784.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.223072599999998 |
| Inchi | InChI=1S/C45H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(49)44(53)46-37(36-54-45-43(52)42(51)41(50)40(35-47)55-45)38(48)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h23,25,31,33,37-43,45,47-52H,3-22,24,26-30,32,34-36H2,1-2H3,(H,46,53)/b25-23+,33-31+/t37-,38+,39+,40+,41+,42-,43+,45+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCC[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/CC/C=C/CCCCCCCCC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sauromatum Giganteum (Plant) Rel Props:Source_db:cmaup_ingredients