[(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID: 132526812
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| Compound Synonyms | CHEMBL4087336 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C28H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVQJNLUVMJNRON-XBHLUESWSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.216 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.446 |
| Compound Name | [(1S,2R,5R,6R,7S,8R,9R,12R)-5,8,12-triacetyloxy-2,6,10,10-tetramethyl-4-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.43527610526316 |
| Inchi | InChI=1S/C28H34O10/c1-14-13-19(32)22(35-16(3)30)27(7)24(37-25(33)18-11-9-8-10-12-18)21(34-15(2)29)20-23(36-17(4)31)28(14,27)38-26(20,5)6/h8-12,14,20-24H,13H2,1-7H3/t14-,20-,21-,22+,23-,24-,27+,28-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Monospermus (Plant) Rel Props:Source_db:cmaup_ingredients