(3Z,5S)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID: 163066529
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3Z,5S)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKOBTBGPXFPMMX-QYUFULEUSA-N |
| Fcsp3 | 0.52 |
| Logs | -4.078 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.923 |
| Compound Name | (3Z,5S)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.786760400000002 |
| Inchi | InChI=1S/C25H34O5/c1-17(2)13-22-14-20(25(28)30-22)10-6-9-18(3)7-5-8-19(4)11-12-23(26)21-15-24(27)29-16-21/h7,10-11,13,15,22-23,26H,5-6,8-9,12,14,16H2,1-4H3/b18-7+,19-11+,20-10-/t22-,23-/m1/s1 |
| Smiles | CC(=C[C@@H]1C/C(=C/CC/C(=C/CC/C(=C/C[C@H](C2=CC(=O)OC2)O)/C)/C)/C(=O)O1)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Finetianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Drosera Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients