[(1R,2S,4aR,6aS,7R,10aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID: 71725696
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| Compound Synonyms | CHEMBL2386706 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4aR,6aS,7R,10aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C25H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AZUNDECEAGJFGI-CIPVGGATSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.398 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.317 |
| Compound Name | [(1R,2S,4aR,6aS,7R,10aR,11aS,11bS)-1-acetyloxy-4a-hydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 464.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.889641000000002 |
| Inchi | InChI=1S/C25H36O8/c1-13-16-8-9-25(29)22(4,5)12-19(31-14(2)26)21(32-15(3)27)23(25,6)18(16)11-24(30-7)17(13)10-20(28)33-24/h10,13,16,18-19,21,29H,8-9,11-12H2,1-7H3/t13-,16+,18+,19+,21+,23+,24-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2C[C@@]4(C1=CC(=O)O4)OC)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all