[(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] benzoate
PubChem CID: 122187914
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| Compound Synonyms | CHEMBL3609888 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | IQDZWOJJMIPGTJ-UVMSVNPBSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 37.0 |
| 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] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 516.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| 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] benzoate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.745639400000002 |
| Inchi | InChI=1S/C28H36O9/c1-16-12-13-22(34-18(3)30)27(15-33-17(2)29)24(36-25(32)20-10-8-7-9-11-20)23(35-19(4)31)21-14-28(16,27)37-26(21,5)6/h7-11,16,21-24H,12-15H2,1-6H3/t16-,21+,22+,23+,24-,27+,28+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13C[C@@H]([C@@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)COC(=O)C)OC(=O)C |
| Xlogp | 3.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H36O9 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients