4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
PubChem CID: 46905041
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1159657, BDBM50366820 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C36H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJQMINRIJUCTIZ-FKONRUPGSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.922 |
| Rotatable Bond Count | 24.0 |
| Logd | 4.877 |
| Compound Name | 4-[(12R)-2,12-dihydroxy-12-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 608.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.801986200000005 |
| Inchi | InChI=1S/C36H64O7/c1-3-4-5-6-7-10-13-16-19-30(38)32-21-23-34(42-32)35-24-22-33(43-35)31(39)20-17-14-11-8-9-12-15-18-29(37)26-28-25-27(2)41-36(28)40/h25,27,29-35,37-39H,3-24,26H2,1-2H3/t27?,29?,30-,31-,32+,33+,34+,35+/m1/s1 |
| Smiles | CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@@H](CCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Annona Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients