[(3aR,4S,4aS,5S,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate
PubChem CID: 163076040
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,4S,4aS,5S,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBJSUETZPQOLDN-LKMJIRPGSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -2.92 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.586 |
| Compound Name | [(3aR,4S,4aS,5S,8R,8aR,9aS)-5,8-dihydroxy-5,8a-dimethyl-3-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0808482000000006 |
| Inchi | InChI=1S/C19H26O6/c1-9(2)16(21)25-14-13-10(3)17(22)24-11(13)8-18(4)12(20)6-7-19(5,23)15(14)18/h11-15,20,23H,1,3,6-8H2,2,4-5H3/t11-,12+,13+,14-,15+,18-,19-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1[C@H]2[C@H](C[C@@]3([C@@H]1[C@@](CC[C@H]3O)(C)O)C)OC(=O)C2=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients