methyl (2S,4aS,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID: 162851322
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S,4aS,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WWNYZTBMVRRLJM-PACMGQIYSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.08 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.447 |
| Compound Name | methyl (2S,4aS,6aR,7R,10aS,10bS)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8708216370370376 |
| Inchi | InChI=1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16+,19-,20-,21+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3C(=O)O[C@@H](C[C@]3([C@@H]1CC=C[C@@]2(C(=O)OC)O)C)C4=COC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients