[(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-bis(furan-2-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] furan-2-carboxylate
PubChem CID: 11050329
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| Compound Synonyms | CHEMBL505566 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-bis(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 | 5.3 |
| Molecular Formula | C32H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LKGNMDBWGMJTKM-BXAUWJRVSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.523 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.904 |
| Compound Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5-acetyloxy-7,12-bis(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 | 610.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 610.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.503667127272728 |
| Inchi | InChI=1S/C32H34O12/c1-17-15-23(41-27(34)20-9-6-12-37-20)26(40-18(2)33)31(5)24(42-28(35)21-10-7-13-38-21)16-19-25(32(17,31)44-30(19,3)4)43-29(36)22-11-8-14-39-22/h6-14,17,19,23-26H,15-16H2,1-5H3/t17-,19-,23+,24+,25-,26+,31-,32-/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=CO4)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