[(3aS,4R,5E,7S,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate
PubChem CID: 162849535
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,5E,7S,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DYURAIYPGNPHCD-RMZQFRPTSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.74 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.59 |
| Compound Name | [(3aS,4R,5E,7S,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.4390195999999995 |
| Inchi | InChI=1S/C17H22O5/c1-9-5-6-14(21-12(4)18)10(2)8-13(19)16-11(3)17(20)22-15(16)7-9/h5,8,13-16,19H,3,6-7H2,1-2,4H3/b9-5+,10-8+/t13-,14+,15+,16+/m1/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C/[C@H]([C@H]2[C@H](C1)OC(=O)C2=C)O)/C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients