(2S)-2-hydroxy-N-[(1S,2S,3E,7Z)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-3,7-dienyl]tricosanamide
PubChem CID: 162871591
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-hydroxy-N-[(1S,2S,3E,7Z)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-3,7-dienyl]tricosanamide |
| Prediction Hob | 0.0 |
| Xlogp | 14.6 |
| Molecular Formula | C48H91NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZOJICSFDUZJBM-VJZTWVONSA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -1.16 |
| Rotatable Bond Count | 40.0 |
| Logd | 5.221 |
| Compound Name | (2S)-2-hydroxy-N-[(1S,2S,3E,7Z)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-3,7-dienyl]tricosanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 825.669 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.669 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 826.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.709774800000002 |
| Inchi | InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-40(51)46(56)49-47(58-48-45(55)44(54)43(53)42(39-50)57-48)41(52)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h28,30,36,38,40-45,47-48,50-55H,3-27,29,31-35,37,39H2,1-2H3,(H,49,56)/b30-28-,38-36+/t40-,41-,42+,43+,44-,45+,47-,48-/m0/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@H]([C@H](/C=C/CC/C=C\CCCCCCCCCCC)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients