Toonaciliatavarin F
PubChem CID: 57409855
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| Compound Synonyms | Toonaciliatavarin F, (1R,2R,4R,6R,7S,11S,16R)-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo(8.8.0.02,4.02,7.011,16)octadeca-9,12-diene-14,18-dione, (1R,2R,4R,6R,7S,11S,16R)-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-9,12-diene-14,18-dione, CHEMBL2035086 |
|---|---|
| Topological Polar Surface Area | 93.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,6R,7S,11S,16R)-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-9,12-diene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C26H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SDYQIAAYGZKFQX-HOEPTORSSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.421 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.63 |
| Compound Name | Toonaciliatavarin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5575240000000012 |
| Inchi | InChI=1S/C26H30O6/c1-22(2)16-12-18(28)25(5)15(23(16,3)8-7-17(22)27)6-9-24(4)14(11-19-26(24,25)32-19)13-10-20(29)31-21(13)30/h6-8,10,14,16,19,21,30H,9,11-12H2,1-5H3/t14-,16-,19+,21?,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC=C3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=CC(=O)OC6O)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients