(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]oxyhexadeca-4,8-dien-2-yl]tetracosanamide
PubChem CID: 16757500
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| Compound Synonyms | CHEMBL230869 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;npass_chem_all;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]oxyhexadeca-4,8-dien-2-yl]tetracosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 12.9 |
| Molecular Formula | C46H87NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZFYXQFXFONLCR-DSFCUWQCSA-N |
| Fcsp3 | 0.8913043478260869 |
| Logs | -1.807 |
| Rotatable Bond Count | 38.0 |
| Logd | 5.239 |
| 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]oxyhexadeca-4,8-dien-2-yl]tetracosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 797.638 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 797.638 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 798.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.584240000000005 |
| Inchi | InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC[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/CCCCCCC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all