[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate
PubChem CID: 163032058
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C27H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQLPZEDSWZUFKJ-KAOAGCLDSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.299 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.679 |
| Compound Name | [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.274489800000001 |
| Inchi | InChI=1S/C27H36O6/c1-18(2)14-24-15-22(27(30)33-24)11-7-10-19(3)8-6-9-20(4)12-13-25(32-21(5)28)23-16-26(29)31-17-23/h8,11-12,14,16,24-25H,6-7,9-10,13,15,17H2,1-5H3/b19-8+,20-12+,22-11-/t24-,25-/m1/s1 |
| Smiles | CC(=C[C@@H]1C/C(=C/CC/C(=C/CC/C(=C/C[C@H](C2=CC(=O)OC2)OC(=O)C)/C)/C)/C(=O)O1)C |
| Nring | 5.0 |
| 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