[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate
PubChem CID: 10579736
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL506073 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C34H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTXHOBPQVWOYDA-LEOXFKOJSA-N |
| Fcsp3 | 0.4705882352941176 |
| Logs | -4.609 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.539 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7-benzoyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.954747311111113 |
| Inchi | InChI=1S/C34H36O11/c1-19-17-25(42-30(37)23-13-9-15-39-23)28(41-20(2)35)33(5)26(43-29(36)21-11-7-6-8-12-21)18-22-27(34(19,33)45-32(22,3)4)44-31(38)24-14-10-16-40-24/h6-16,19,22,25-28H,17-18H2,1-5H3/t19-,22-,25+,26+,27-,28+,33-,34-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CO5)C)OC(=O)C)OC(=O)C6=CC=CO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients