5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,8-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one
PubChem CID: 44584452
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| Compound Synonyms | CHEMBL449589 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,8-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C37H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPGCUMNTYUYRCR-RWIDSCNISA-N |
| Fcsp3 | 0.945945945945946 |
| Logs | -5.753 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.467 |
| Compound Name | 5-[(11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1,8-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-11-hydroxyundecyl]-3-(2-oxopropyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 638.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.857447400000005 |
| Inchi | InChI=1S/C37H66O8/c1-3-16-29(39)17-12-10-11-15-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)19-14-9-7-5-4-6-8-13-18-30-26-28(25-27(2)38)37(42)43-30/h28-36,39-41H,3-26H2,1-2H3/t28?,29?,30?,31-,32+,33-,34-,35-,36-/m1/s1 |
| Smiles | CCCC(CCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3CC(C(=O)O3)CC(=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