N-[(6Z,10E)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl]-2-methylpropanamide
PubChem CID: 5358795
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| Compound Synonyms | ACANTHAMOLIDE, NSC280452, NSC-280452 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[(6Z,10E)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl]-2-methylpropanamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBVFVTLURIXLLJ-LPWCVYGASA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.181 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.454 |
| Compound Name | N-[(6Z,10E)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl]-2-methylpropanamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.7976482000000003 |
| Inchi | InChI=1S/C19H25NO5/c1-10(2)18(23)20-16-13(9-21)7-5-6-11(3)8-14-15(17(16)22)12(4)19(24)25-14/h7-10,14-17,22H,4-6H2,1-3H3,(H,20,23)/b11-8+,13-7+ |
| Smiles | C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)NC(=O)C(C)C)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients