Methylgerambullin
PubChem CID: 15460080
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| Compound Synonyms | Methylgerambullin, (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide, (E)-N-(2-(4-((2E)-3,7-dimethylocta-2,6-dienoxy)phenyl)ethyl)-N-methyl-3-methylsulfonylprop-2-enamide, CHEMBL5289640 |
|---|---|
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C23H33NO4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPDUMYRKLCXLQE-IWSLWXFRSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.207 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.667 |
| Compound Name | Methylgerambullin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.213 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 419.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.631242848275863 |
| Inchi | InChI=1S/C23H33NO4S/c1-19(2)7-6-8-20(3)14-17-28-22-11-9-21(10-12-22)13-16-24(4)23(25)15-18-29(5,26)27/h7,9-12,14-15,18H,6,8,13,16-17H2,1-5H3/b18-15+,20-14+ |
| Smiles | CC(=CCC/C(=C/COC1=CC=C(C=C1)CCN(C)C(=O)/C=C/S(=O)(=O)C)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients