[(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 44421658
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| Compound Synonyms | CHEMBL389917 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OOKRHFBXNRLUNX-XBGVIYRFSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.395 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.579 |
| Compound Name | [(3aR,4R,6R,9E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-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 | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9476156000000007 |
| Inchi | InChI=1S/C20H28O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,7,14,16-18,21-22H,3,5-6,8-11H2,1-2H3/b12-4-,15-7+/t14-,16-,17-,18-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@H](CC/C=C(\C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scopolia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all