5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytetradecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID: 44559004
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| Compound Synonyms | CHEMBL454292 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytetradecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C36H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDRCAAHFKMXOBD-JMDUBUIHSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -6.53 |
| Rotatable Bond Count | 27.0 |
| Logd | 4.412 |
| Compound Name | 5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytetradecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 610.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.276285400000003 |
| Inchi | InChI=1S/C36H66O7/c1-3-4-5-6-7-8-9-10-11-12-16-22-32(39)34-24-25-35(43-34)33(40)23-18-17-20-30(38)19-14-13-15-21-31-27-29(26-28(2)37)36(41)42-31/h29-35,38-40H,3-27H2,1-2H3/t29?,30-,31?,32-,33-,34-,35-/m1/s1 |
| Smiles | CCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients