[(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 56677246
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| Compound Synonyms | CHEMBL1796005, (diacetoxy-dihydroxy-tetramethyl-[?]yl) benzoate |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YICNSWCLBJVXCM-SWHFUDTGSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.842 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.041 |
| Compound Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-2,8-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8062609428571443 |
| Inchi | InChI=1S/C26H34O9/c1-14(27)32-17-12-13-24(5,31)26-20(33-15(2)28)18(23(3,4)35-26)19(29)21(25(17,26)6)34-22(30)16-10-8-7-9-11-16/h7-11,17-21,29,31H,12-13H2,1-6H3/t17-,18+,19-,20+,21-,24-,25-,26-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2OC(=O)C)C(O3)(C)C)O)OC(=O)C4=CC=CC=C4)C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients