[(3aS,4R,5E,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
PubChem CID: 163025163
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | YTTWVUJVOFNFPP-UOSTWEDSSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Compound Name | [(3aS,4R,5E,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aS,4R,5E,9E,11S,11aR)-11-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -3.449921800000001 |
| Inchi | InChI=1S/C20H28O5/c1-6-12(3)19(22)24-15-10-11(2)8-7-9-13(4)17(21)18-16(15)14(5)20(23)25-18/h9-10,12,15-18,21H,5-8H2,1-4H3/b11-10+,13-9+/t12-,15-,16+,17+,18-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1/C=C(/CC/C=C(/[C@@H]([C@H]2[C@H]1C(=C)C(=O)O2)O)\C)\C |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C20H28O5 |
- 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