[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
PubChem CID: 10649050
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| Compound Synonyms | CHEMBL493857 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYBGZSCZDKPXGD-CLWMZTKQSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.588 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.925 |
| Compound Name | [(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.556728355555556 |
| Inchi | InChI=1S/C27H32O9/c1-15-10-11-20(33-16(2)28)26(5)21(34-23(29)18-8-6-12-31-18)14-17-22(27(15,26)36-25(17,3)4)35-24(30)19-9-7-13-32-19/h6-9,12-13,15,17,20-22H,10-11,14H2,1-5H3/t15-,17-,20+,21+,22-,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CO4)C(O3)(C)C)OC(=O)C5=CC=CO5)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients