Rel-annotemoyin-1
PubChem CID: 11613853
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| Compound Synonyms | REL-ANNOTEMOYIN-1, CHEMBL2228645, DTXSID301317667, 180892-69-7 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C35H64O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWTXVAUUCWGHSO-OTUMHNDOSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -7.07 |
| Rotatable Bond Count | 26.0 |
| Logd | 5.113 |
| Compound Name | Rel-annotemoyin-1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.475 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 564.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.085530400000003 |
| Inchi | InChI=1S/C35H64O5/c1-3-4-5-6-7-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-11-9-8-10-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3/t29-,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all