Bullatacin triacetate
PubChem CID: 44575947
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| Compound Synonyms | Bullatacin triacetate, CHEMBL442930 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,13R)-13-acetyloxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 11.4 |
| Molecular Formula | C43H72O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSROKWVIBRHQHL-DFUWCKDTSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -6.66 |
| Rotatable Bond Count | 31.0 |
| Logd | 5.226 |
| Compound Name | Bullatacin triacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.513 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 749.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.638941800000005 |
| Inchi | InChI=1S/C43H72O10/c1-6-7-8-9-10-14-17-20-23-37(50-33(4)45)39-25-27-41(52-39)42-28-26-40(53-42)38(51-34(5)46)24-21-18-15-12-11-13-16-19-22-36(49-32(3)44)30-35-29-31(2)48-43(35)47/h29,31,36-42H,6-28,30H2,1-5H3/t31-,36+,37-,38+,39+,40+,41+,42+/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| 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