Methylgerambullone
PubChem CID: 45258604
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| Compound Synonyms | Methylgerambullone, (E)-N-(2-(4-((2E)-3,7-dimethyl-5-oxoocta-2,6-dienoxy)phenyl)ethyl)-N-methyl-3-methylsulfonylprop-2-enamide, (E)-N-[2-[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide, CHEMBL591333 |
|---|---|
| Topological Polar Surface Area | 89.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-[2-[4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienoxy]phenyl]ethyl]-N-methyl-3-methylsulfonylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H31NO5S |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBMHYRIXEUNGGG-XKVHLQQPSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.02 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.244 |
| Compound Name | Methylgerambullone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 433.192 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.192 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 433.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.982034000000002 |
| Inchi | InChI=1S/C23H31NO5S/c1-18(2)16-21(25)17-19(3)11-14-29-22-8-6-20(7-9-22)10-13-24(4)23(26)12-15-30(5,27)28/h6-9,11-12,15-16H,10,13-14,17H2,1-5H3/b15-12+,19-11+ |
| Smiles | CC(=CC(=O)C/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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all