3-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one
PubChem CID: 10090584
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| Compound Synonyms | CHEMBL155957 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Is Pains | False |
| Molecular Formula | C25H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSOLOFCWLXZPAF-MLAGYPMBSA-N |
| Fcsp3 | 0.56 |
| Rotatable Bond Count | 12.0 |
| Compound Name | 3-[(3E,7E,11E)-4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.287 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 370.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 370.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.1083774 |
| Inchi | InChI=1S/C25H38O2/c1-20(2)10-6-11-21(3)12-7-13-22(4)14-8-15-23(5)16-9-17-24-18-25(26)27-19-24/h10,12,14,16,18H,6-9,11,13,15,17,19H2,1-5H3/b21-12+,22-14+,23-16+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC1=CC(=O)OC1)/C)/C)/C)C |
| 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