[(1S,2S,5S,6S,7S,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 156011665
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| Compound Synonyms | CHEMBL4636763 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7S,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C28H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AACTUSAKPIKXKW-TWTSRNLUSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.7 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.647 |
| Compound Name | [(1S,2S,5S,6S,7S,8S,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 580.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3615585024390273 |
| Inchi | InChI=1S/C28H36O13/c1-14(29)36-13-27-19(37-15(2)30)8-10-26(7,34)28(27)22(39-17(4)32)20(25(5,6)41-28)21(38-16(3)31)23(27)40-24(33)18-9-11-35-12-18/h9,11-12,19-23,34H,8,10,13H2,1-7H3/t19-,20+,21-,22+,23+,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@@H]([C@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients