(1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione
PubChem CID: 11751362
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| Compound Synonyms | CHEBI:203637, (1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C26H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYWMDDUILMBGEQ-UDLXJMDSSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.748 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.487 |
| Compound Name | (1R,2S,5S,6R,7S,10R,11S,14S,15R,16S)-2,6,11,15-tetramethyl-5,14-dipropyl-4,13,19,20-tetraoxatricyclo[14.2.1.17,10]icosane-3,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.137118400000001 |
| Inchi | InChI=1S/C26H44O6/c1-7-9-19-15(3)21-11-13-24(29-21)18(6)26(28)32-20(10-8-2)16(4)22-12-14-23(30-22)17(5)25(27)31-19/h15-24H,7-14H2,1-6H3/t15-,16-,17-,18-,19-,20-,21-,22-,23+,24+/m0/s1 |
| Smiles | CCC[C@H]1[C@@H]([C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@@H](C(=O)O1)C)C)CCC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients