[(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] 3-methylbut-2-enoate
PubChem CID: 163012534
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| 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] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWVAGSUOSCFWKC-VMQNNLSYSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.098 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.599 |
| 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] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.470215600000001 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)8-14(22)26-16-15-11(3)18(23)25-12(15)9-19(4)13(21)6-7-20(5,24)17(16)19/h8,12-13,15-17,21,24H,3,6-7,9H2,1-2,4-5H3/t12-,13+,15+,16-,17+,19-,20-/m0/s1 |
| Smiles | CC(=CC(=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)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