Reissantin D
PubChem CID: 10343634
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| Compound Synonyms | reissantin D, ((1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-2,8,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-7-yl) benzoate, [(1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-2,8,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate, CHEMBL467200, 628290-39-1, (acetoxy-trihydroxy-tetramethyl-[?]yl) benzoate |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6S,7R,8S,9R,12R)-5-acetyloxy-2,8,12-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMSNKLSCKFKAGB-HPYSGJSDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.559 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.853 |
| Compound Name | Reissantin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3304244000000005 |
| Inchi | InChI=1S/C24H32O8/c1-13(25)30-15-11-12-22(4,29)24-18(27)16(21(2,3)32-24)17(26)19(23(15,24)5)31-20(28)14-9-7-6-8-10-14/h6-10,15-19,26-27,29H,11-12H2,1-5H3/t15-,16+,17-,18+,19-,22-,23-,24-/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)O)OC(=O)C4=CC=CC=C4)C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients