[(1S,2R,5S,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
PubChem CID: 156012798
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| Compound Synonyms | CHEMBL4638205 |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C26H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZAZPJAYBEMRQJL-MKVGNOFRSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.854 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.491 |
| Compound Name | [(1S,2R,5S,6S,7S,8S,9S)-5,8-diacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.07397537777778 |
| Inchi | InChI=1S/C26H34O10/c1-14-7-8-20(33-16(3)28)25(13-32-15(2)27)22(35-23(30)18-9-10-31-12-18)21(34-17(4)29)19-11-26(14,25)36-24(19,5)6/h9-10,12,14,19-22H,7-8,11,13H2,1-6H3/t14-,19+,20+,21+,22-,25+,26+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)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