Rel-Squamocin-J
PubChem CID: 76315048
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neoannonin, REL-SQUAMOCIN-J, 125205-43-8, (2S)-4-((11R)-11-hydroxy-11-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-2-methyl-2H-furan-5-one, (2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one, CHEMBL2228642 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.1 |
| Molecular Formula | C35H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAVQPBYIAQGAIO-LKSAKRJGSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -6.641 |
| Rotatable Bond Count | 23.0 |
| Logd | 5.199 |
| Compound Name | Rel-Squamocin-J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 578.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.305525000000003 |
| Inchi | InChI=1S/C35H62O6/c1-3-4-5-6-7-11-14-17-20-29(36)31-22-24-33(40-31)34-25-23-32(41-34)30(37)21-18-15-12-9-8-10-13-16-19-28-26-27(2)39-35(28)38/h26-27,29-34,36-37H,3-25H2,1-2H3/t27-,29-,30+,31+,32+,33+,34+/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all