Bullatacinone diacetate
PubChem CID: 44575948
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bullatacinone diacetate, CHEMBL511074 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-acetyloxy-11-[(2R,4S)-5-oxo-4-(2-oxopropyl)oxolan-2-yl]undecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C41H70O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAFJUECWFWHTBT-GVFSPJTFSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.615 |
| Rotatable Bond Count | 29.0 |
| Logd | 2.904 |
| Compound Name | Bullatacinone diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 706.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 706.502 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 707.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.937012400000002 |
| Inchi | InChI=1S/C41H70O9/c1-5-6-7-8-9-13-16-19-22-35(46-31(3)43)37-24-26-39(49-37)40-27-25-38(50-40)36(47-32(4)44)23-20-17-14-11-10-12-15-18-21-34-29-33(28-30(2)42)41(45)48-34/h33-40H,5-29H2,1-4H3/t33-,34-,35+,36-,37-,38-,39-,40-/m1/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Source_db:cmaup_ingredients