[(1S,2R,4aR,7R,9aR)-1-[(2S)-2-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-2-hydroxyethyl]-1,2,4a-trimethyl-5-oxo-2,3,4,6,7,8,9,9a-octahydrobenzo[7]annulen-7-yl] acetate
PubChem CID: 162652902
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| Compound Synonyms | CHEMBL4751967 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4aR,7R,9aR)-1-[(2S)-2-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-2-hydroxyethyl]-1,2,4a-trimethyl-5-oxo-2,3,4,6,7,8,9,9a-octahydrobenzo[7]annulen-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMVKZIQMGAYUAM-ITNDELSFSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.066 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.02 |
| Compound Name | [(1S,2R,4aR,7R,9aR)-1-[(2S)-2-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-2-hydroxyethyl]-1,2,4a-trimethyl-5-oxo-2,3,4,6,7,8,9,9a-octahydrobenzo[7]annulen-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.550973600000001 |
| Inchi | InChI=1S/C24H34O8/c1-13-8-9-23(4)19(7-6-16(10-20(23)28)30-14(2)25)24(13,5)12-18(27)17-11-21(29)32-22(17)31-15(3)26/h11,13,16,18-19,22,27H,6-10,12H2,1-5H3/t13-,16-,18+,19+,22+,23-,24+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)O[C@@H]3OC(=O)C)O)CC[C@H](CC2=O)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Arborea (Plant) Rel Props:Source_db:cmaup_ingredients