[(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate
PubChem CID: 56673913
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| Compound Synonyms | CHEMBL1796011, (Acetoxy-trihydroxy-tetramethyl-[?]yl) acetate |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTKODPPFQUGBMU-GQJRUFTLSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.032 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.439 |
| Compound Name | [(1S,2S,5S,6R,7R,8S,9S,12R)-8-acetyloxy-2,7,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.827034200000001 |
| Inchi | InChI=1S/C19H30O8/c1-9(20)25-11-7-8-17(5,24)19-14(22)12(16(3,4)27-19)13(26-10(2)21)15(23)18(11,19)6/h11-15,22-24H,7-8H2,1-6H3/t11-,12+,13-,14+,15-,17-,18-,19-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]([C@]23[C@@]1([C@H]([C@H]([C@H]([C@H]2O)C(O3)(C)C)OC(=O)C)O)C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients